7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one

C25H29N5O3 — CID 123693530

IUPAC7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccccc1N1CC2CN(C(=O)C=Cc3cnc4c(c3)CN(C)CC(=O)N4)CC2C1
InChIInChI=1S/C25H29N5O3/c1-28-11-18-9-17(10-26-25(18)27-23(31)16-28)7-8-24(32)30-14-19-12-29(13-20(19)15-30)21-5-3-4-6-22(21)33-2/h3-10,19-20H,11-16H2,1-2H3,(H,26,27,31)
InChIKeyCOSUZGANBSCIKV-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.08
Rot. Bonds4

About 7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one

7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one (PubChem CID 123693530) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
PubChem CID123693530
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccccc1N1CC2CN(C(=O)C=Cc3cnc4c(c3)CN(C)CC(=O)N4)CC2C1
InChIInChI=1S/C25H29N5O3/c1-28-11-18-9-17(10-26-25(18)27-23(31)16-28)7-8-24(32)30-14-19-12-29(13-20(19)15-30)21-5-3-4-6-22(21)33-2/h3-10,19-20H,11-16H2,1-2H3,(H,26,27,31)
InChIKeyCOSUZGANBSCIKV-UHFFFAOYSA-N
XLogP2.08
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one with MolForge

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Related Compounds

6-[3-[(3aS,6aR)-2-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123396962
6-[(E)-3-[(3aS,6aR)-2-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262306
(E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one
CID 134438080
6-[(E)-3-(5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262311
6-[(E)-3-[(3aS,6aR)-2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262319
(E)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10478769
6-[(E)-3-[(3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262308
6-[(E)-3-[5-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261718
6-[3-[5-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78056461
(E)-N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10343560
6-[3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926941
6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 75971275

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one (CID 123693530) is 7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one is COc1ccccc1N1CC2CN(C(=O)C=Cc3cnc4c(c3)CN(C)CC(=O)N4)CC2C1.
What is the InChIKey of 7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
The InChIKey is COSUZGANBSCIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-28-11-18-9-17(10-26-25(18)27-23(31)16-28)7-8-24(32)30-14-19-12-29(13-20(19)15-30)21-5-3-4-6-22(21)33-2/h3-10,19-20H,11-16H2,1-2H3,(H,26,27,31).
What are the key properties of 7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one has a molecular weight of 447.54 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(2-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 123693530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).