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

C28H31N5O3 — CID 29151319

IUPACN-(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
SMILESCOc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C28H31N5O3/c1-36-25-18-26(34)33-17-16-31(19-22-8-4-7-21-6-2-3-9-23(21)22)14-10-24(33)27(25)28(35)30-11-5-13-32-15-12-29-20-32/h2-4,6-9,12,15,18,20H,5,10-11,13-14,16-17,19H2,1H3,(H,30,35)
InChIKeySOSDDTMBYRYLKQ-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.09
Rot. Bonds8

About 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

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 (PubChem CID 29151319) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID29151319
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC NameN-(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
SMILESCOc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C28H31N5O3/c1-36-25-18-26(34)33-17-16-31(19-22-8-4-7-21-6-2-3-9-23(21)22)14-10-24(33)27(25)28(35)30-11-5-13-32-15-12-29-20-32/h2-4,6-9,12,15,18,20H,5,10-11,13-14,16-17,19H2,1H3,(H,30,35)
InChIKeySOSDDTMBYRYLKQ-UHFFFAOYSA-N
XLogP3.09
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
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
9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 28955554
2-amino-N-(3-imidazol-1-ylpropyl)-6-methoxybenzamide
CID 81420626
3-[(3,4-dimethylphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29150578
9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(1,3-thiazol-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 26347330
N-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 51162140
methyl 9-[(1-methylpiperidin-3-yl)methoxy]-3-(naphthalen-1-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45213207
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
9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 31015936
3-[(3,4-difluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29153461
9-methoxy-3-[(2-methoxyphenyl)methyl]-10-(4-methylpiperazine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 56852771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(Cc1cccc3ccccc13)CC2.
What is the InChIKey of 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?
The InChIKey is SOSDDTMBYRYLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-36-25-18-26(34)33-17-16-31(19-22-8-4-7-21-6-2-3-9-23(21)22)14-10-24(33)27(25)28(35)30-11-5-13-32-15-12-29-20-32/h2-4,6-9,12,15,18,20H,5,10-11,13-14,16-17,19H2,1H3,(H,30,35).
What are the key properties of 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?
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 has a molecular weight of 485.59 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29151319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).