N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C25H34N4O2 — CID 42507242

IUPACN-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)CCNC(=O)N2CCc3c([nH]c4ccccc34)C2)C1
InChIInChI=1S/C25H34N4O2/c1-24(2)12-17-13-25(3,15-24)16-29(17)22(30)8-10-26-23(31)28-11-9-19-18-6-4-5-7-20(18)27-21(19)14-28/h4-7,17,27H,8-16H2,1-3H3,(H,26,31)/t17-,25-/m0/s1
InChIKeyBNOZGOLFRCMOEA-GKVSMKOHSA-N
MW422.57 g/mol
LogP4.05
Rot. Bonds3

About N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 42507242) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID42507242
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC NameN-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)CCNC(=O)N2CCc3c([nH]c4ccccc34)C2)C1
InChIInChI=1S/C25H34N4O2/c1-24(2)12-17-13-25(3,15-24)16-29(17)22(30)8-10-26-23(31)28-11-9-19-18-6-4-5-7-20(18)27-21(19)14-28/h4-7,17,27H,8-16H2,1-3H3,(H,26,31)/t17-,25-/m0/s1
InChIKeyBNOZGOLFRCMOEA-GKVSMKOHSA-N
XLogP4.05
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide with MolForge

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Related Compounds

N-(3-morpholin-4-yl-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42534245
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29139471
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42569960
N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507400
N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29111780
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761904
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506593
N-(5-fluoro-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 23935329
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42537710

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 42507242) is N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CCNC(=O)N2CCc3c([nH]c4ccccc34)C2)C1.
What is the InChIKey of N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is BNOZGOLFRCMOEA-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-24(2)12-17-13-25(3,15-24)16-29(17)22(30)8-10-26-23(31)28-11-9-19-18-6-4-5-7-20(18)27-21(19)14-28/h4-7,17,27H,8-16H2,1-3H3,(H,26,31)/t17-,25-/m0/s1.
What are the key properties of N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 42507242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).