4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid

C25H28FN5O4 — CID 146340346

IUPAC4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid
SMILESCNc1cc(F)cc2cc(C(=O)NC3=C(CN4CCCC(N)C4)C=CC(C(=O)O)C=C3)c(=O)[nH]c12
InChIInChI=1S/C25H28FN5O4/c1-28-21-11-17(26)9-16-10-19(24(33)30-22(16)21)23(32)29-20-7-6-14(25(34)35)4-5-15(20)12-31-8-2-3-18(27)13-31/h4-7,9-11,14,18,28H,2-3,8,12-13,27H2,1H3,(H,29,32)(H,30,33)(H,34,35)
InChIKeyBWQVFYJPVLZTHJ-UHFFFAOYSA-N
MW481.53 g/mol
LogP1.94
Rot. Bonds6

About 4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid

4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid (PubChem CID 146340346) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is 4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid
PubChem CID146340346
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid
SMILESCNc1cc(F)cc2cc(C(=O)NC3=C(CN4CCCC(N)C4)C=CC(C(=O)O)C=C3)c(=O)[nH]c12
InChIInChI=1S/C25H28FN5O4/c1-28-21-11-17(26)9-16-10-19(24(33)30-22(16)21)23(32)29-20-7-6-14(25(34)35)4-5-15(20)12-31-8-2-3-18(27)13-31/h4-7,9-11,14,18,28H,2-3,8,12-13,27H2,1H3,(H,29,32)(H,30,33)(H,34,35)
InChIKeyBWQVFYJPVLZTHJ-UHFFFAOYSA-N
XLogP1.94
TPSA140.55 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 146313884
methyl 5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidine-2-carboxylate
CID 146313963
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-fluorobenzamide
CID 102985021
4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid
CID 146313915
2-[(3R)-3-aminopiperidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 102977214
2-(3-aminopiperidin-1-yl)-N-(4-fluorophenyl)acetamide
CID 61297951
(3S)-1-[(4-fluoro-2-methylphenyl)methyl]piperidin-3-amine
CID 24904859
4-[(3-aminopiperidin-1-yl)methyl]benzamide
CID 61295537
(3R)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-3-amine
CID 95935060
(3R)-1-[(3-fluorophenyl)methyl]piperidin-3-amine
CID 24904616
1-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]piperidin-3-amine;hydrochloride
CID 120834889
N-(cyclopropylmethyl)-6-fluoro-2-oxo-1H-quinoline-3-carboxamide
CID 155963960

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid?
The IUPAC name of 4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid (CID 146340346) is 4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid?
The canonical SMILES for 4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid is CNc1cc(F)cc2cc(C(=O)NC3=C(CN4CCCC(N)C4)C=CC(C(=O)O)C=C3)c(=O)[nH]c12.
What is the InChIKey of 4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid?
The InChIKey is BWQVFYJPVLZTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-28-21-11-17(26)9-16-10-19(24(33)30-22(16)21)23(32)29-20-7-6-14(25(34)35)4-5-15(20)12-31-8-2-3-18(27)13-31/h4-7,9-11,14,18,28H,2-3,8,12-13,27H2,1H3,(H,29,32)(H,30,33)(H,34,35).
What are the key properties of 4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid?
4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid has a molecular weight of 481.53 g/mol, XLogP of 1.94, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminopiperidin-1-yl)methyl]-5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]cyclohepta-2,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 146340346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).