(E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide

C23H23N3O5 — CID 71755023

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)N2CCCC2C(=O)N3)cc1OC
InChIInChI=1S/C23H23N3O5/c1-30-19-9-5-14(12-20(19)31-2)6-10-21(27)24-15-7-8-17-16(13-15)23(29)26-11-3-4-18(26)22(28)25-17/h5-10,12-13,18H,3-4,11H2,1-2H3,(H,24,27)(H,25,28)/b10-6+
InChIKeyQLGVSSNACXYWMG-UXBLZVDNSA-N
MW421.45 g/mol
LogP2.91
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide (PubChem CID 71755023) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide
PubChem CID71755023
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)N2CCCC2C(=O)N3)cc1OC
InChIInChI=1S/C23H23N3O5/c1-30-19-9-5-14(12-20(19)31-2)6-10-21(27)24-15-7-8-17-16(13-15)23(29)26-11-3-4-18(26)22(28)25-17/h5-10,12-13,18H,3-4,11H2,1-2H3,(H,24,27)(H,25,28)/b10-6+
InChIKeyQLGVSSNACXYWMG-UXBLZVDNSA-N
XLogP2.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide with MolForge

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Related Compounds

N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)acetamide
CID 71754883
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide
CID 71754457
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 97046094
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide
CID 97265303
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
CID 97045623
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide
CID 99871324
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(tetrazol-1-yl)benzamide
CID 71826615
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide
CID 91903490
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99871151
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 97424959

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide (CID 71755023) is (E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)N2CCCC2C(=O)N3)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide?
The InChIKey is QLGVSSNACXYWMG-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-30-19-9-5-14(12-20(19)31-2)6-10-21(27)24-15-7-8-17-16(13-15)23(29)26-11-3-4-18(26)22(28)25-17/h5-10,12-13,18H,3-4,11H2,1-2H3,(H,24,27)(H,25,28)/b10-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide has a molecular weight of 421.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide is sourced from PubChem (CID 71755023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).