trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide

C24H28N4O3 — CID 25142177

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
InChIInChI=1S/C24H28N4O3/c1-31-15-6-7-20-18(12-15)19-13-28(11-8-21(19)26-20)23(30)17-5-3-2-4-16(17)22(29)27-24(14-25)9-10-24/h6-7,12,16-17,26H,2-5,8-11,13H2,1H3,(H,27,29)/t16-,17-/m1/s1
InChIKeyUKAKUYCJZPXURE-IAGOWNOFSA-N
MW420.51 g/mol
LogP3.04
Rot. Bonds4

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide (PubChem CID 25142177) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
PubChem CID25142177
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
InChIInChI=1S/C24H28N4O3/c1-31-15-6-7-20-18(12-15)19-13-28(11-8-21(19)26-20)23(30)17-5-3-2-4-16(17)22(29)27-24(14-25)9-10-24/h6-7,12,16-17,26H,2-5,8-11,13H2,1H3,(H,27,29)/t16-,17-/m1/s1
InChIKeyUKAKUYCJZPXURE-IAGOWNOFSA-N
XLogP3.04
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.04
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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide (CID 25142177) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide is COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is UKAKUYCJZPXURE-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-31-15-6-7-20-18(12-15)19-13-28(11-8-21(19)26-20)23(30)17-5-3-2-4-16(17)22(29)27-24(14-25)9-10-24/h6-7,12,16-17,26H,2-5,8-11,13H2,1H3,(H,27,29)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 25142177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).