3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

C23H26N4O4S — CID 42324177

IUPAC3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)c1[nH]c(C)cc1C)CC2
InChIInChI=1S/C23H26N4O4S/c1-14-11-15(2)25-21(14)23(30)26-7-6-17-20(22(29)24-13-16-5-4-10-32-16)18(31-3)12-19(28)27(17)9-8-26/h4-5,10-12,25H,6-9,13H2,1-3H3,(H,24,29)
InChIKeyLISJDAVHPNLQFW-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.49
Rot. Bonds5

About 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 42324177) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
PubChem CID42324177
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)c1[nH]c(C)cc1C)CC2
InChIInChI=1S/C23H26N4O4S/c1-14-11-15(2)25-21(14)23(30)26-7-6-17-20(22(29)24-13-16-5-4-10-32-16)18(31-3)12-19(28)27(17)9-8-26/h4-5,10-12,25H,6-9,13H2,1-3H3,(H,24,29)
InChIKeyLISJDAVHPNLQFW-UHFFFAOYSA-N
XLogP2.49
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide 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

9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42382229
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-fluorobenzoyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42398232
methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26402199
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
N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42375744
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
4-methoxy-1-methyl-6-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 91813988
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
methyl 3-[(2R)-2-morpholin-4-ylpropanoyl]-7-oxo-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 29149476
methyl 7-oxo-3-[(3R)-5-oxopyrrolidine-3-carbonyl]-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26329719
N-[(1R)-1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42163698
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 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 42324177) is 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)c1[nH]c(C)cc1C)CC2.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The InChIKey is LISJDAVHPNLQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-14-11-15(2)25-21(14)23(30)26-7-6-17-20(22(29)24-13-16-5-4-10-32-16)18(31-3)12-19(28)27(17)9-8-26/h4-5,10-12,25H,6-9,13H2,1-3H3,(H,24,29).
What are the key properties of 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is sourced from PubChem (CID 42324177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).