8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid

C29H29FN4O4 — CID 58134771

IUPAC8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
SMILESCc1cc(CCCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2OCC42CCCC2)nc2ccccc12
InChIInChI=1S/C29H29FN4O4/c1-16-13-17(33-20-9-3-2-8-18(16)20)7-6-12-32-24-22(30)23(31)21-25-27(24)38-15-29(10-4-5-11-29)34(25)14-19(26(21)35)28(36)37/h2-3,8-9,13-14,32H,4-7,10-12,15,31H2,1H3,(H,36,37)
InChIKeyJHXPJOSUKSUQMV-UHFFFAOYSA-N
MW516.57 g/mol
LogP4.98
Rot. Bonds6

About 8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid

8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid (PubChem CID 58134771) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid.

Molecular Properties

Compound Name8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
PubChem CID58134771
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
SMILESCc1cc(CCCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2OCC42CCCC2)nc2ccccc12
InChIInChI=1S/C29H29FN4O4/c1-16-13-17(33-20-9-3-2-8-18(16)20)7-6-12-32-24-22(30)23(31)21-25-27(24)38-15-29(10-4-5-11-29)34(25)14-19(26(21)35)28(36)37/h2-3,8-9,13-14,32H,4-7,10-12,15,31H2,1H3,(H,36,37)
InChIKeyJHXPJOSUKSUQMV-UHFFFAOYSA-N
XLogP4.98
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?
The IUPAC name of 8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid (CID 58134771) is 8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid.
What is the SMILES notation for 8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?
The canonical SMILES for 8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid is Cc1cc(CCCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2OCC42CCCC2)nc2ccccc12.
What is the InChIKey of 8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?
The InChIKey is JHXPJOSUKSUQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-16-13-17(33-20-9-3-2-8-18(16)20)7-6-12-32-24-22(30)23(31)21-25-27(24)38-15-29(10-4-5-11-29)34(25)14-19(26(21)35)28(36)37/h2-3,8-9,13-14,32H,4-7,10-12,15,31H2,1H3,(H,36,37).
What are the key properties of 8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?
8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid has a molecular weight of 516.57 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid is sourced from PubChem (CID 58134771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).