N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide

C26H32N4O3 — CID 68573118

IUPACN-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
SMILESCCCOc1cccc2c3c([nH]c12)CCN(C(=O)C1CCCCC1C(=O)NC1(C#N)CC1)C3
InChIInChI=1S/C26H32N4O3/c1-2-14-33-22-9-5-8-17-20-15-30(13-10-21(20)28-23(17)22)25(32)19-7-4-3-6-18(19)24(31)29-26(16-27)11-12-26/h5,8-9,18-19,28H,2-4,6-7,10-15H2,1H3,(H,29,31)
InChIKeyZASVBBCQLDAKGY-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.82
Rot. Bonds6

About N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide

N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide (PubChem CID 68573118) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
PubChem CID68573118
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
SMILESCCCOc1cccc2c3c([nH]c12)CCN(C(=O)C1CCCCC1C(=O)NC1(C#N)CC1)C3
InChIInChI=1S/C26H32N4O3/c1-2-14-33-22-9-5-8-17-20-15-30(13-10-21(20)28-23(17)22)25(32)19-7-4-3-6-18(19)24(31)29-26(16-27)11-12-26/h5,8-9,18-19,28H,2-4,6-7,10-15H2,1H3,(H,29,31)
InChIKeyZASVBBCQLDAKGY-UHFFFAOYSA-N
XLogP3.82
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142440
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142043
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142308
(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71205633
(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71205670
2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile
CID 71205643
cyclopropyl-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 110667876
N-cyclopentyl-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 110667981
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide
CID 25165624
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid
CID 71205639
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70276605
N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide
CID 76559946

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide (CID 68573118) is N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide is CCCOc1cccc2c3c([nH]c12)CCN(C(=O)C1CCCCC1C(=O)NC1(C#N)CC1)C3.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is ZASVBBCQLDAKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-2-14-33-22-9-5-8-17-20-15-30(13-10-21(20)28-23(17)22)25(32)19-7-4-3-6-18(19)24(31)29-26(16-27)11-12-26/h5,8-9,18-19,28H,2-4,6-7,10-15H2,1H3,(H,29,31).
What are the key properties of N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 68573118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).