4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid

C29H26N2O3 — CID 1711

IUPAC4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid
SMILESCC1(C)CCC(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H26N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-12,15-17,23H,13-14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyWBEIHCAWTAWTBK-UHFFFAOYSA-N
MW450.54 g/mol
LogP6.39
Rot. Bonds4

About 4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid

4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid (PubChem CID 1711) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid
PubChem CID1711
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid
SMILESCC1(C)CCC(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H26N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-12,15-17,23H,13-14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyWBEIHCAWTAWTBK-UHFFFAOYSA-N
XLogP6.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

Pf-05105679
CID 60195662
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
6-Quinolinecarboxylic acid
CID 82571
Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36y
CID 44592693
2-[4-({[3-(3-Benzoyl-8-methylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648472
2-[4-({[3-(3-Benzoylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648474
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
AMPD2 inhibitor 1
CID 91970654
AMPD2 Inhibitor
CID 91970656
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-6-ylmethanone
CID 54581223

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid (CID 1711) is 4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid is CC1(C)CCC(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid?
The InChIKey is WBEIHCAWTAWTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-12,15-17,23H,13-14H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid?
4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid has a molecular weight of 450.54 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 1711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).