methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate

C27H32N4O3 — CID 142872835

IUPACmethyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCCC1=CN=Cc2c(ncc(C(=O)NCc3ccccc3)c2NC2CCCC(C(=O)OC)C2)C1
InChIInChI=1S/C27H32N4O3/c1-3-18-12-24-22(16-28-14-18)25(31-21-11-7-10-20(13-21)27(33)34-2)23(17-29-24)26(32)30-15-19-8-5-4-6-9-19/h4-6,8-9,14,16-17,20-21H,3,7,10-13,15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyUTIXWEIXBSOAFJ-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.42
Rot. Bonds7

About methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate

methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate (PubChem CID 142872835) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate
PubChem CID142872835
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Namemethyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCCC1=CN=Cc2c(ncc(C(=O)NCc3ccccc3)c2NC2CCCC(C(=O)OC)C2)C1
InChIInChI=1S/C27H32N4O3/c1-3-18-12-24-22(16-28-14-18)25(31-21-11-7-10-20(13-21)27(33)34-2)23(17-29-24)26(32)30-15-19-8-5-4-6-9-19/h4-6,8-9,14,16-17,20-21H,3,7,10-13,15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyUTIXWEIXBSOAFJ-UHFFFAOYSA-N
XLogP4.42
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
CID 58629399
methyl 3-(benzylamino)cyclopentane-1-carboxylate
CID 67382791
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
N-benzylcyclobutanecarboxamide
CID 730128
ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 53143945
N-benzyl-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 139920791
cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate
CID 167456642
N-benzyl-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 7981693
N-benzyl-2,4-dimethylpyrimidine-5-carboxamide
CID 53007173
cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate
CID 129389048
methyl 2-(benzylcarbamoyl)cyclohex-2-ene-1-carboxylate
CID 11065619
4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11518896

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate (CID 142872835) is methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate is CCC1=CN=Cc2c(ncc(C(=O)NCc3ccccc3)c2NC2CCCC(C(=O)OC)C2)C1.
What is the InChIKey of methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is UTIXWEIXBSOAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-3-18-12-24-22(16-28-14-18)25(31-21-11-7-10-20(13-21)27(33)34-2)23(17-29-24)26(32)30-15-19-8-5-4-6-9-19/h4-6,8-9,14,16-17,20-21H,3,7,10-13,15H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate?
methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 142872835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).