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

C26H33N5O5 — CID 30851754

IUPAC3-[(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
SMILESCOc1ccc(OC)c(CN2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)c1
InChIInChI=1S/C26H33N5O5/c1-34-20-5-6-22(35-2)19(15-20)17-29-11-7-21-25(23(36-3)16-24(32)31(21)14-13-29)26(33)28-8-4-10-30-12-9-27-18-30/h5-6,9,12,15-16,18H,4,7-8,10-11,13-14,17H2,1-3H3,(H,28,33)
InChIKeyRJGPGKWCMOZFRM-UHFFFAOYSA-N
MW495.58 g/mol
LogP1.95
Rot. Bonds10

About 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

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 (PubChem CID 30851754) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID30851754
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name3-[(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
SMILESCOc1ccc(OC)c(CN2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)c1
InChIInChI=1S/C26H33N5O5/c1-34-20-5-6-22(35-2)19(15-20)17-29-11-7-21-25(23(36-3)16-24(32)31(21)14-13-29)26(33)28-8-4-10-30-12-9-27-18-30/h5-6,9,12,15-16,18H,4,7-8,10-11,13-14,17H2,1-3H3,(H,28,33)
InChIKeyRJGPGKWCMOZFRM-UHFFFAOYSA-N
XLogP1.95
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 29151319
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
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N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c(CN2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)c1.
What is the InChIKey of 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?
The InChIKey is RJGPGKWCMOZFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-34-20-5-6-22(35-2)19(15-20)17-29-11-7-21-25(23(36-3)16-24(32)31(21)14-13-29)26(33)28-8-4-10-30-12-9-27-18-30/h5-6,9,12,15-16,18H,4,7-8,10-11,13-14,17H2,1-3H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 495.58 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 30851754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).