3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

C29H27N3O4 — CID 56839306

IUPAC3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc5ccccc5c4)cn3)CC2)c1
InChIInChI=1S/C29H27N3O4/c33-28(23-9-8-21-4-1-2-5-22(21)16-23)31-25-10-11-27(30-18-25)32-14-12-20(13-15-32)19-36-26-7-3-6-24(17-26)29(34)35/h1-11,16-18,20H,12-15,19H2,(H,31,33)(H,34,35)
InChIKeyDUMFBZMVQSLDHV-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.48
Rot. Bonds7

About 3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 56839306) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID56839306
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc5ccccc5c4)cn3)CC2)c1
InChIInChI=1S/C29H27N3O4/c33-28(23-9-8-21-4-1-2-5-22(21)16-23)31-25-10-11-27(30-18-25)32-14-12-20(13-15-32)19-36-26-7-3-6-24(17-26)29(34)35/h1-11,16-18,20H,12-15,19H2,(H,31,33)(H,34,35)
InChIKeyDUMFBZMVQSLDHV-UHFFFAOYSA-N
XLogP5.48
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Risimtinib
CID 145351764
N-methyl-6-[[2-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351804
6-[2-(2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalene-2-carboxylic acid
CID 3010732
1-Naphthalenecarboxylic acid, 4-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-
CID 3010672
5-[2-(2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalene-1-carboxylic acid
CID 3012018
6-[2-(2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalene-1-carboxylic acid
CID 3012019
3-[[1-[5-[(3-Methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 52917632
3-[[1-[5-[(3-Methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 52917768
3-[[1-[5-(Quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839506
3-[[1-[5-[(4-Phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839731
3-[[1-[5-[(3-Phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56840376
3-[[1-[5-[(3-Butoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 68038529

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 56839306) is 3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc5ccccc5c4)cn3)CC2)c1.
What is the InChIKey of 3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is DUMFBZMVQSLDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c33-28(23-9-8-21-4-1-2-5-22(21)16-23)31-25-10-11-27(30-18-25)32-14-12-20(13-15-32)19-36-26-7-3-6-24(17-26)29(34)35/h1-11,16-18,20H,12-15,19H2,(H,31,33)(H,34,35).
What are the key properties of 3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 481.55 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-(naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 56839306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).