3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide

C107H128Cl5N15O6 — CID 172939413

IUPAC3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide
SMILESClc1cccc(-c2nnnn2Cc2cccnc2)c1Cl.O=C(CCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl.O=C(NCC1(O)CCCCCC1)c1c(Cl)ccc2nc(N3CC[C@H](CCCO)C3)ccc12.O=C(NCc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2.[C-]#[N+]/N=C(\Cc1cccnc1C)CC(CC(=O)Cc1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C25H34ClN3O3.C24H28ClN3O.C24H33ClN2O.C21H24N2O.C13H9Cl2N5/c26-20-8-9-21-19(7-10-22(28-21)29-14-11-18(16-29)6-5-15-30)23(20)24(31)27-17-25(32)12-3-1-2-4-13-25;1-17-19(7-6-12-27-17)14-22(28-26-5)15-20(24(2,3)4)16-23(29)13-18-8-10-21(25)11-9-18;25-22-2-1-17(16-27-7-5-26-6-8-27)12-21(22)23(28)3-4-24-13-18-9-19(14-24)11-20(10-18)15-24;24-20(21-10-14-7-15(11-21)9-16(8-14)12-21)23-13-17-3-1-5-19-18(17)4-2-6-22-19;14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h7-10,18,30,32H,1-6,11-17H2,(H,27,31);6-12,20H,13-16H2,1-4H3;1-2,12,18-20,26H,3-11,13-16H2;1-6,14-16H,7-13H2,(H,23,24);1-7H,8H2/b;28-22+;;;/t18-;;;;/m0..../s1
InChIKeyDFNQIFLARWYMOL-GCRRLSQOSA-N
MW1897.56 g/mol
LogP22.50
Rot. Bonds27

About 3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide

3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide (PubChem CID 172939413) has the molecular formula C107H128Cl5N15O6 and a molecular weight of 1897.56 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide
PubChem CID172939413
Molecular FormulaC107H128Cl5N15O6
Molecular Weight1897.56 g/mol
Exact Mass1893.86
IUPAC Name3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide
SMILESClc1cccc(-c2nnnn2Cc2cccnc2)c1Cl.O=C(CCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl.O=C(NCC1(O)CCCCCC1)c1c(Cl)ccc2nc(N3CC[C@H](CCCO)C3)ccc12.O=C(NCc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2.[C-]#[N+]/N=C(\Cc1cccnc1C)CC(CC(=O)Cc1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C25H34ClN3O3.C24H28ClN3O.C24H33ClN2O.C21H24N2O.C13H9Cl2N5/c26-20-8-9-21-19(7-10-22(28-21)29-14-11-18(16-29)6-5-15-30)23(20)24(31)27-17-25(32)12-3-1-2-4-13-25;1-17-19(7-6-12-27-17)14-22(28-26-5)15-20(24(2,3)4)16-23(29)13-18-8-10-21(25)11-9-18;25-22-2-1-17(16-27-7-5-26-6-8-27)12-21(22)23(28)3-4-24-13-18-9-19(14-24)11-20(10-18)15-24;24-20(21-10-14-7-15(11-21)9-16(8-14)12-21)23-13-17-3-1-5-19-18(17)4-2-6-22-19;14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h7-10,18,30,32H,1-6,11-17H2,(H,27,31);6-12,20H,13-16H2,1-4H3;1-2,12,18-20,26H,3-11,13-16H2;1-6,14-16H,7-13H2,(H,23,24);1-7H,8H2/b;28-22+;;;/t18-;;;;/m0..../s1
InChIKeyDFNQIFLARWYMOL-GCRRLSQOSA-N
XLogP22.50
TPSA263.19 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001897.56
LogP ≤ 522.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide with MolForge

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Related Compounds

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen
CID 157251288

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide?
The IUPAC name of 3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide (CID 172939413) is 3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide is Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl.O=C(CCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl.O=C(NCC1(O)CCCCCC1)c1c(Cl)ccc2nc(N3CC[C@H](CCCO)C3)ccc12.O=C(NCc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2.[C-]#[N+]/N=C(\Cc1cccnc1C)CC(CC(=O)Cc1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of 3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide?
The InChIKey is DFNQIFLARWYMOL-GCRRLSQOSA-N. The full InChI is InChI=1S/C25H34ClN3O3.C24H28ClN3O.C24H33ClN2O.C21H24N2O.C13H9Cl2N5/c26-20-8-9-21-19(7-10-22(28-21)29-14-11-18(16-29)6-5-15-30)23(20)24(31)27-17-25(32)12-3-1-2-4-13-25;1-17-19(7-6-12-27-17)14-22(28-26-5)15-20(24(2,3)4)16-23(29)13-18-8-10-21(25)11-9-18;25-22-2-1-17(16-27-7-5-26-6-8-27)12-21(22)23(28)3-4-24-13-18-9-19(14-24)11-20(10-18)15-24;24-20(21-10-14-7-15(11-21)9-16(8-14)12-21)23-13-17-3-1-5-19-18(17)4-2-6-22-19;14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h7-10,18,30,32H,1-6,11-17H2,(H,27,31);6-12,20H,13-16H2,1-4H3;1-2,12,18-20,26H,3-11,13-16H2;1-6,14-16H,7-13H2,(H,23,24);1-7H,8H2/b;28-22+;;;/t18-;;;;/m0..../s1.
What are the key properties of 3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide?
3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide has a molecular weight of 1897.56 g/mol, XLogP of 22.50, 27 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-[2-chloro-5-(piperazin-1-ylmethyl)phenyl]propan-1-one;(6Z)-4-tert-butyl-1-(4-chlorophenyl)-6-isocyanoimino-7-(2-methyl-3-pyridinyl)heptan-2-one;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(3S)-3-(3-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxamide;3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;N-(quinolin-5-ylmethyl)adamantane-1-carboxamide is sourced from PubChem (CID 172939413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).