3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

C24H33N5O3 — CID 125178458

IUPAC3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(C[C@H]1CC=CCC1)CC2
InChIInChI=1S/C24H33N5O3/c1-32-21-16-22(30)29-15-14-27(17-19-6-3-2-4-7-19)12-8-20(29)23(21)24(31)26-9-5-11-28-13-10-25-18-28/h2-3,10,13,16,18-19H,4-9,11-12,14-15,17H2,1H3,(H,26,31)/t19-/m0/s1
InChIKeyXKTDWHDSVWGWEP-IBGZPJMESA-N
MW439.56 g/mol
LogP2.09
Rot. Bonds8

About 3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 125178458) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

Compound Name3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
PubChem CID125178458
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(C[C@H]1CC=CCC1)CC2
InChIInChI=1S/C24H33N5O3/c1-32-21-16-22(30)29-15-14-27(17-19-6-3-2-4-7-19)12-8-20(29)23(21)24(31)26-9-5-11-28-13-10-25-18-28/h2-3,10,13,16,18-19H,4-9,11-12,14-15,17H2,1H3,(H,26,31)/t19-/m0/s1
InChIKeyXKTDWHDSVWGWEP-IBGZPJMESA-N
XLogP2.09
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-dimethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 30851754
N-(3-imidazol-1-ylpropyl)-9-methoxy-3-(naphthalen-1-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29151319
3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42501725
3-(cyclohex-3-en-1-ylmethyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 126464955
methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45181532
2-amino-N-(3-imidazol-1-ylpropyl)-6-methoxybenzamide
CID 81420626
4-bromo-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide
CID 51250642
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 171146330
1-cyclohexyl-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-methylindole-3-carboxamide
CID 112767949
4-amino-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 104782388
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892264
N-[3-(dimethylamino)propyl]-9-methoxy-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 118759010

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The IUPAC name of 3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 125178458) is 3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.
What is the SMILES notation for 3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The canonical SMILES for 3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(C[C@H]1CC=CCC1)CC2.
What is the InChIKey of 3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The InChIKey is XKTDWHDSVWGWEP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33N5O3/c1-32-21-16-22(30)29-15-14-27(17-19-6-3-2-4-7-19)12-8-20(29)23(21)24(31)26-9-5-11-28-13-10-25-18-28/h2-3,10,13,16,18-19H,4-9,11-12,14-15,17H2,1H3,(H,26,31)/t19-/m0/s1.
What are the key properties of 3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is sourced from PubChem (CID 125178458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).