2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid

C24H25N3O8 — CID 73148099

IUPAC2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCC(NC(=O)COCC(=O)O)C2C(=O)N3)c(OC)c1
InChIInChI=1S/C24H25N3O8/c1-33-14-4-5-15(19(10-14)34-2)13-3-6-17-16(9-13)24(32)27-8-7-18(22(27)23(31)26-17)25-20(28)11-35-12-21(29)30/h3-6,9-10,18,22H,7-8,11-12H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)
InChIKeySYPLZMNABQVCJI-UHFFFAOYSA-N
MW483.48 g/mol
LogP1.12
Rot. Bonds8

About 2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 73148099) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID73148099
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Name2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCC(NC(=O)COCC(=O)O)C2C(=O)N3)c(OC)c1
InChIInChI=1S/C24H25N3O8/c1-33-14-4-5-15(19(10-14)34-2)13-3-6-17-16(9-13)24(32)27-8-7-18(22(27)23(31)26-17)25-20(28)11-35-12-21(29)30/h3-6,9-10,18,22H,7-8,11-12H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)
InChIKeySYPLZMNABQVCJI-UHFFFAOYSA-N
XLogP1.12
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

N-[2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 3697000
4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid
CID 73148948
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 9422052
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide
CID 11943253
9-(2,4-dimethoxyphenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 78451948
4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
CID 11941416
N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide
CID 3744084
N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 11866019
2-[2-[(4aR)-9-(3,5-dimethoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 11880109
4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
CID 11941533
N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941512
2-[2-[(4aS)-9-(5-chloro-2-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 26763576

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid (CID 73148099) is 2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid is COc1ccc(-c2ccc3c(c2)C(=O)N2CCC(NC(=O)COCC(=O)O)C2C(=O)N3)c(OC)c1.
What is the InChIKey of 2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is SYPLZMNABQVCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-33-14-4-5-15(19(10-14)34-2)13-3-6-17-16(9-13)24(32)27-8-7-18(22(27)23(31)26-17)25-20(28)11-35-12-21(29)30/h3-6,9-10,18,22H,7-8,11-12H2,1-2H3,(H,25,28)(H,26,31)(H,29,30).
What are the key properties of 2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 483.48 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 73148099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).