N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide

C27H33N5O — CID 142123929

IUPACN-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide
SMILESO=C(NCc1ccc(CN[C@H]2CCCC[C@H]2NCc2ccccn2)cc1)C1=CC=CCC=N1
InChIInChI=1S/C27H33N5O/c33-27(26-11-2-1-6-17-29-26)32-19-22-14-12-21(13-15-22)18-30-24-9-3-4-10-25(24)31-20-23-8-5-7-16-28-23/h1-2,5,7-8,11-17,24-25,30-31H,3-4,6,9-10,18-20H2,(H,32,33)/t24-,25+/m0/s1
InChIKeyMXZURDNORABDTN-LOSJGSFVSA-N
MW443.60 g/mol
LogP3.80
Rot. Bonds9

About N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide

N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide (PubChem CID 142123929) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide.

Molecular Properties

Compound NameN-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide
PubChem CID142123929
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC NameN-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide
SMILESO=C(NCc1ccc(CN[C@H]2CCCC[C@H]2NCc2ccccn2)cc1)C1=CC=CCC=N1
InChIInChI=1S/C27H33N5O/c33-27(26-11-2-1-6-17-29-26)32-19-22-14-12-21(13-15-22)18-30-24-9-3-4-10-25(24)31-20-23-8-5-7-16-28-23/h1-2,5,7-8,11-17,24-25,30-31H,3-4,6,9-10,18-20H2,(H,32,33)/t24-,25+/m0/s1
InChIKeyMXZURDNORABDTN-LOSJGSFVSA-N
XLogP3.80
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide with MolForge

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Related Compounds

trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine
CID 59989995
trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 25052289
cis-(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexan-1-ol
CID 93317478
trans-(1R,2R)-2-(pyridin-2-ylmethylamino)cyclohexan-1-ol
CID 93317480
N-(pyridin-2-ylmethyl)cyclohepta-1,3,6-triene-1-carboxamide
CID 170724339
trans-(1S,2S)-2-(pyridin-2-ylmethylamino)cyclopentan-1-ol
CID 93317323
oxalic acid;N-(pyridin-2-ylmethyl)cyclopentanamine
CID 17052919
tert-butyl N-[(1R,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]carbamate
CID 68899041
N'-[(1S,2S)-2-methylcyclohexyl]-N-(pyridin-2-ylmethyl)oxamide
CID 124605707
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
N'-cyclohexyl-N-(pyridin-2-ylmethyl)oxamide
CID 2844203
N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide
CID 154969306

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide?
The IUPAC name of N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide (CID 142123929) is N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide.
What is the SMILES notation for N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide?
The canonical SMILES for N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide is O=C(NCc1ccc(CN[C@H]2CCCC[C@H]2NCc2ccccn2)cc1)C1=CC=CCC=N1.
What is the InChIKey of N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide?
The InChIKey is MXZURDNORABDTN-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H33N5O/c33-27(26-11-2-1-6-17-29-26)32-19-22-14-12-21(13-15-22)18-30-24-9-3-4-10-25(24)31-20-23-8-5-7-16-28-23/h1-2,5,7-8,11-17,24-25,30-31H,3-4,6,9-10,18-20H2,(H,32,33)/t24-,25+/m0/s1.
What are the key properties of N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide?
N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(1S,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methyl]-3H-azepine-7-carboxamide is sourced from PubChem (CID 142123929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).