[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone

C95H120N18O9 — CID 158481207

IUPAC[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc5ccccc5c4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)cc(N2CCNCC2)c1
InChIInChI=1S/C36H40N6O3.C32H44N6O3.C27H36N6O3/c1-25-18-29(21-31(19-25)40-12-10-37-11-13-40)35(43)41-14-16-42(17-15-41)36(44)30-22-33(34(39-23-30)45-32-8-9-38-24-32)28-7-6-26-4-2-3-5-27(26)20-28;1-23-17-25(19-27(18-23)36-11-9-33-10-12-36)31(39)37-13-15-38(16-14-37)32(40)26-20-29(24-5-3-2-4-6-24)30(35-21-26)41-28-7-8-34-22-28;1-19-13-21(16-23(14-19)31-7-5-28-6-8-31)26(34)32-9-11-33(12-10-32)27(35)22-15-20(2)25(30-17-22)36-24-3-4-29-18-24/h2-7,18-23,32,37-38H,8-17,24H2,1H3;17-21,24,28,33-34H,2-16,22H2,1H3;13-17,24,28-29H,3-12,18H2,1-2H3/t32-;28-;24-/m000/s1
InChIKeyHHNRXQDZSWHVRP-IBTVICMYSA-N
MW1658.12 g/mol
LogP8.59
Rot. Bonds17

About [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone

[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 158481207) has the molecular formula C95H120N18O9 and a molecular weight of 1658.12 g/mol. Its IUPAC name is [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
PubChem CID158481207
Molecular FormulaC95H120N18O9
Molecular Weight1658.12 g/mol
Exact Mass1656.95
IUPAC Name[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc5ccccc5c4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)cc(N2CCNCC2)c1
InChIInChI=1S/C36H40N6O3.C32H44N6O3.C27H36N6O3/c1-25-18-29(21-31(19-25)40-12-10-37-11-13-40)35(43)41-14-16-42(17-15-41)36(44)30-22-33(34(39-23-30)45-32-8-9-38-24-32)28-7-6-26-4-2-3-5-27(26)20-28;1-23-17-25(19-27(18-23)36-11-9-33-10-12-36)31(39)37-13-15-38(16-14-37)32(40)26-20-29(24-5-3-2-4-6-24)30(35-21-26)41-28-7-8-34-22-28;1-19-13-21(16-23(14-19)31-7-5-28-6-8-31)26(34)32-9-11-33(12-10-32)27(35)22-15-20(2)25(30-17-22)36-24-3-4-29-18-24/h2-7,18-23,32,37-38H,8-17,24H2,1H3;17-21,24,28,33-34H,2-16,22H2,1H3;13-17,24,28-29H,3-12,18H2,1-2H3/t32-;28-;24-/m000/s1
InChIKeyHHNRXQDZSWHVRP-IBTVICMYSA-N
XLogP8.59
TPSA270.12 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001658.12
LogP ≤ 58.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
CID 127051287
US11542254, Example 3
CID 162446113
(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
CID 130471533
[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone
CID 130471534
(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
CID 130471545
[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
CID 130471549
[4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
CID 130471550
[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
CID 130471606
2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione
CID 155455347
N-(2-aminoethyl)-2-[(2R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide;N-butyl-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-methyl-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide;6-[(2R)-4-[2-(difluoromethyl)-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide;N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-methyl-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide;N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-methyl-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide
CID 157660252
(4R)-4-[(1R)-1-[7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[3-methoxy-4-(trifluoromethyl)phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 158687562
[4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone
CID 160612756

Frequently Asked Questions

What is the IUPAC name of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone (CID 158481207) is [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc5ccccc5c4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)cc(N2CCNCC2)c1.
What is the InChIKey of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is HHNRXQDZSWHVRP-IBTVICMYSA-N. The full InChI is InChI=1S/C36H40N6O3.C32H44N6O3.C27H36N6O3/c1-25-18-29(21-31(19-25)40-12-10-37-11-13-40)35(43)41-14-16-42(17-15-41)36(44)30-22-33(34(39-23-30)45-32-8-9-38-24-32)28-7-6-26-4-2-3-5-27(26)20-28;1-23-17-25(19-27(18-23)36-11-9-33-10-12-36)31(39)37-13-15-38(16-14-37)32(40)26-20-29(24-5-3-2-4-6-24)30(35-21-26)41-28-7-8-34-22-28;1-19-13-21(16-23(14-19)31-7-5-28-6-8-31)26(34)32-9-11-33(12-10-32)27(35)22-15-20(2)25(30-17-22)36-24-3-4-29-18-24/h2-7,18-23,32,37-38H,8-17,24H2,1H3;17-21,24,28,33-34H,2-16,22H2,1H3;13-17,24,28-29H,3-12,18H2,1-2H3/t32-;28-;24-/m000/s1.
What are the key properties of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 1658.12 g/mol, XLogP of 8.59, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 158481207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).