[5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

C58H70N8O4 — CID 160751795

IUPAC[5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3-c3ccc(N)cc3)CCN(C3CCCC3)C2)CC1.CC1CCN(C(=O)c2ccc3c(c2)c2c(n3-c3ccc([N+](=O)[O-])cc3)CCN(C3CCCC3)C2)CC1
InChIInChI=1S/C29H34N4O3.C29H36N4O/c1-20-12-15-30(16-13-20)29(34)21-6-11-27-25(18-21)26-19-31(22-4-2-3-5-22)17-14-28(26)32(27)23-7-9-24(10-8-23)33(35)36;1-20-12-15-31(16-13-20)29(34)21-6-11-27-25(18-21)26-19-32(23-4-2-3-5-23)17-14-28(26)33(27)24-9-7-22(30)8-10-24/h6-11,18,20,22H,2-5,12-17,19H2,1H3;6-11,18,20,23H,2-5,12-17,19,30H2,1H3
InChIKeyRWXOVZYPWVCDDX-UHFFFAOYSA-N
MW943.25 g/mol
LogP11.10
Rot. Bonds7

About [5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

[5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 160751795) has the molecular formula C58H70N8O4 and a molecular weight of 943.25 g/mol. Its IUPAC name is [5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID160751795
Molecular FormulaC58H70N8O4
Molecular Weight943.25 g/mol
Exact Mass942.55
IUPAC Name[5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3-c3ccc(N)cc3)CCN(C3CCCC3)C2)CC1.CC1CCN(C(=O)c2ccc3c(c2)c2c(n3-c3ccc([N+](=O)[O-])cc3)CCN(C3CCCC3)C2)CC1
InChIInChI=1S/C29H34N4O3.C29H36N4O/c1-20-12-15-30(16-13-20)29(34)21-6-11-27-25(18-21)26-19-31(22-4-2-3-5-22)17-14-28(26)32(27)23-7-9-24(10-8-23)33(35)36;1-20-12-15-31(16-13-20)29(34)21-6-11-27-25(18-21)26-19-32(23-4-2-3-5-23)17-14-28(26)33(27)24-9-7-22(30)8-10-24/h6-11,18,20,22H,2-5,12-17,19H2,1H3;6-11,18,20,23H,2-5,12-17,19,30H2,1H3
InChIKeyRWXOVZYPWVCDDX-UHFFFAOYSA-N
XLogP11.10
TPSA126.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.25
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 68590668
(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
CID 161376951
methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate
CID 59316016
1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone
CID 11854100
(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
CID 57390959
[2-[(2R)-2-hydroxycyclopentyl]-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 59316053
[5-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 11855947
[5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296376
(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethane
CID 143296321
(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 173179128
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate
CID 158145765

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 160751795) is [5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3-c3ccc(N)cc3)CCN(C3CCCC3)C2)CC1.CC1CCN(C(=O)c2ccc3c(c2)c2c(n3-c3ccc([N+](=O)[O-])cc3)CCN(C3CCCC3)C2)CC1.
What is the InChIKey of [5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is RWXOVZYPWVCDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3.C29H36N4O/c1-20-12-15-30(16-13-20)29(34)21-6-11-27-25(18-21)26-19-31(22-4-2-3-5-22)17-14-28(26)32(27)23-7-9-24(10-8-23)33(35)36;1-20-12-15-31(16-13-20)29(34)21-6-11-27-25(18-21)26-19-32(23-4-2-3-5-23)17-14-28(26)33(27)24-9-7-22(30)8-10-24/h6-11,18,20,22H,2-5,12-17,19H2,1H3;6-11,18,20,23H,2-5,12-17,19,30H2,1H3.
What are the key properties of [5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
[5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 943.25 g/mol, XLogP of 11.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 160751795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).