6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid

C29H29F2IN4O3 — CID 170331789

IUPAC6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(N3CCC(F)(F)CC3)cc(NC(=O)c3ccc(I)cc3N3CCC4(CC3)CC4)cc2c1
InChIInChI=1S/C29H29F2IN4O3/c30-29(31)7-11-36(12-8-29)24-16-21(14-18-13-19(27(38)39)17-33-25(18)24)34-26(37)22-2-1-20(32)15-23(22)35-9-5-28(3-4-28)6-10-35/h1-2,13-17H,3-12H2,(H,34,37)(H,38,39)
InChIKeyIOOLTBKWJAJKNW-UHFFFAOYSA-N
MW646.48 g/mol
LogP6.41
Rot. Bonds5

About 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid

6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid (PubChem CID 170331789) has the molecular formula C29H29F2IN4O3 and a molecular weight of 646.48 g/mol. Its IUPAC name is 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
PubChem CID170331789
Molecular FormulaC29H29F2IN4O3
Molecular Weight646.48 g/mol
Exact Mass646.13
IUPAC Name6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(N3CCC(F)(F)CC3)cc(NC(=O)c3ccc(I)cc3N3CCC4(CC3)CC4)cc2c1
InChIInChI=1S/C29H29F2IN4O3/c30-29(31)7-11-36(12-8-29)24-16-21(14-18-13-19(27(38)39)17-33-25(18)24)34-26(37)22-2-1-20(32)15-23(22)35-9-5-28(3-4-28)6-10-35/h1-2,13-17H,3-12H2,(H,34,37)(H,38,39)
InChIKeyIOOLTBKWJAJKNW-UHFFFAOYSA-N
XLogP6.41
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.48
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid (CID 170331789) is 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid is O=C(O)c1cnc2c(N3CCC(F)(F)CC3)cc(NC(=O)c3ccc(I)cc3N3CCC4(CC3)CC4)cc2c1.
What is the InChIKey of 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is IOOLTBKWJAJKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2IN4O3/c30-29(31)7-11-36(12-8-29)24-16-21(14-18-13-19(27(38)39)17-33-25(18)24)34-26(37)22-2-1-20(32)15-23(22)35-9-5-28(3-4-28)6-10-35/h1-2,13-17H,3-12H2,(H,34,37)(H,38,39).
What are the key properties of 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid?
6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 646.48 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 170331789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).