methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate

C27H39N5O2 — CID 155347263

IUPACmethyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate
SMILES[H]/N=C(/CCC1=CCCN(CCC2CCC(NC(=O)c3cccc4nn(C)cc34)CC2)CC1)OC
InChIInChI=1S/C27H39N5O2/c1-31-19-24-23(6-3-7-25(24)30-31)27(33)29-22-11-8-21(9-12-22)15-18-32-16-4-5-20(14-17-32)10-13-26(28)34-2/h3,5-7,19,21-22,28H,4,8-18H2,1-2H3,(H,29,33)/b28-26-
InChIKeyDXDSYXMQHJJNKB-SGEDCAFJSA-N
MW465.64 g/mol
LogP4.68
Rot. Bonds8

About methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate

methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate (PubChem CID 155347263) has the molecular formula C27H39N5O2 and a molecular weight of 465.64 g/mol. Its IUPAC name is methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate.

Molecular Properties

Compound Namemethyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate
PubChem CID155347263
Molecular FormulaC27H39N5O2
Molecular Weight465.64 g/mol
Exact Mass465.31
IUPAC Namemethyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate
SMILES[H]/N=C(/CCC1=CCCN(CCC2CCC(NC(=O)c3cccc4nn(C)cc34)CC2)CC1)OC
InChIInChI=1S/C27H39N5O2/c1-31-19-24-23(6-3-7-25(24)30-31)27(33)29-22-11-8-21(9-12-22)15-18-32-16-4-5-20(14-17-32)10-13-26(28)34-2/h3,5-7,19,21-22,28H,4,8-18H2,1-2H3,(H,29,33)/b28-26-
InChIKeyDXDSYXMQHJJNKB-SGEDCAFJSA-N
XLogP4.68
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate 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

N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138671181
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138670655
N-[4-[2-(2-cyclobutyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138670504
N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 155347234
N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138671501
N-[(1R,3R)-3-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclopentyl]-2-methylindazole-4-carboxamide
CID 138671634
N-[4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 165437183
N-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide
CID 155347204
N-[4-[2-(2-methoxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138671303
N-[4-[2-(2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138671048
N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
CID 11576059
N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138670641

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate?
The IUPAC name of methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate (CID 155347263) is methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate.
What is the SMILES notation for methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate?
The canonical SMILES for methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate is [H]/N=C(/CCC1=CCCN(CCC2CCC(NC(=O)c3cccc4nn(C)cc34)CC2)CC1)OC.
What is the InChIKey of methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate?
The InChIKey is DXDSYXMQHJJNKB-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H39N5O2/c1-31-19-24-23(6-3-7-25(24)30-31)27(33)29-22-11-8-21(9-12-22)15-18-32-16-4-5-20(14-17-32)10-13-26(28)34-2/h3,5-7,19,21-22,28H,4,8-18H2,1-2H3,(H,29,33)/b28-26-.
What are the key properties of methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate?
methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate has a molecular weight of 465.64 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-[4-[(2-methylindazole-4-carbonyl)amino]cyclohexyl]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propanimidate is sourced from PubChem (CID 155347263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).