7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one

C34H38FN3O7 — CID 175126815

IUPAC7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
SMILESCOc1cc(C=CC(=O)c2cn(C3CC3)c3c(OC)c(N4CC5CCCN(C(C)=O)C5C4)c(F)cc3c2=O)cc(OC)c1OC
InChIInChI=1S/C34H38FN3O7/c1-19(39)37-12-6-7-21-16-36(18-26(21)37)31-25(35)15-23-30(34(31)45-5)38(22-9-10-22)17-24(32(23)41)27(40)11-8-20-13-28(42-2)33(44-4)29(14-20)43-3/h8,11,13-15,17,21-22,26H,6-7,9-10,12,16,18H2,1-5H3
InChIKeyLPUZWUHQBDGSMJ-UHFFFAOYSA-N
MW619.69 g/mol
LogP4.85
Rot. Bonds9

About 7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one

7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one (PubChem CID 175126815) has the molecular formula C34H38FN3O7 and a molecular weight of 619.69 g/mol. Its IUPAC name is 7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one.

Molecular Properties

Compound Name7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
PubChem CID175126815
Molecular FormulaC34H38FN3O7
Molecular Weight619.69 g/mol
Exact Mass619.27
IUPAC Name7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
SMILESCOc1cc(C=CC(=O)c2cn(C3CC3)c3c(OC)c(N4CC5CCCN(C(C)=O)C5C4)c(F)cc3c2=O)cc(OC)c1OC
InChIInChI=1S/C34H38FN3O7/c1-19(39)37-12-6-7-21-16-36(18-26(21)37)31-25(35)15-23-30(34(31)45-5)38(22-9-10-22)17-24(32(23)41)27(40)11-8-20-13-28(42-2)33(44-4)29(14-20)43-3/h8,11,13-15,17,21-22,26H,6-7,9-10,12,16,18H2,1-5H3
InChIKeyLPUZWUHQBDGSMJ-UHFFFAOYSA-N
XLogP4.85
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.69
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one with MolForge

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Related Compounds

[7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium
CID 163960103
1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 167994020
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one
CID 175168735
potassium 7-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 71464889
1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 175132720
3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 175450363
7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 170904456
7-[(4aR,7aR)-1-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 171342073
7-[(4aS,7aS)-1-[[4-(hydroxymethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 137352892
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897

Frequently Asked Questions

What is the IUPAC name of 7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?
The IUPAC name of 7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one (CID 175126815) is 7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one.
What is the SMILES notation for 7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?
The canonical SMILES for 7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one is COc1cc(C=CC(=O)c2cn(C3CC3)c3c(OC)c(N4CC5CCCN(C(C)=O)C5C4)c(F)cc3c2=O)cc(OC)c1OC.
What is the InChIKey of 7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?
The InChIKey is LPUZWUHQBDGSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O7/c1-19(39)37-12-6-7-21-16-36(18-26(21)37)31-25(35)15-23-30(34(31)45-5)38(22-9-10-22)17-24(32(23)41)27(40)11-8-20-13-28(42-2)33(44-4)29(14-20)43-3/h8,11,13-15,17,21-22,26H,6-7,9-10,12,16,18H2,1-5H3.
What are the key properties of 7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?
7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one has a molecular weight of 619.69 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one is sourced from PubChem (CID 175126815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).