3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C32H37N3O5 — CID 121294843

IUPAC3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)N(C)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C32H37N3O5/c1-34(30-8-3-4-15-33-30)32(38)27-12-11-25(39-2)19-29(27)35-16-13-22(14-17-35)21-40-26-7-5-6-24(18-26)28(20-31(36)37)23-9-10-23/h3-8,11-12,15,18-19,22-23,28H,9-10,13-14,16-17,20-21H2,1-2H3,(H,36,37)
InChIKeyRHQBYEABGCFDDR-UHFFFAOYSA-N
MW543.66 g/mol
LogP5.63
Rot. Bonds11

About 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 121294843) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID121294843
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)N(C)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C32H37N3O5/c1-34(30-8-3-4-15-33-30)32(38)27-12-11-25(39-2)19-29(27)35-16-13-22(14-17-35)21-40-26-7-5-6-24(18-26)28(20-31(36)37)23-9-10-23/h3-8,11-12,15,18-19,22-23,28H,9-10,13-14,16-17,20-21H2,1-2H3,(H,36,37)
InChIKeyRHQBYEABGCFDDR-UHFFFAOYSA-N
XLogP5.63
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-propan-2-yloxybenzoyl)amino]butanoic acid
CID 71550913
(R)-1-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 25205745
5-ethyl-7-methoxy-2-(2-(4-(2-methoxyethyl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 44627268
5-cyclobutyl-7-methoxy-2-(2-(4-(1-methylpiperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45267536
1-(3-(5-cyclopropyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 45268410
2-(4-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperazin-1-yl)acetic acid
CID 45268419
5-isopropyl-7-methoxy-2-(2-(4-methylpiperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45269260
(S)-1-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 45269268
2-(2-(4-(cyclopropylmethyl)piperazin-1-yl)pyridin-3-yl)-5-ethyl-7-methoxy-4H-benzo[d][1,3]oxazin-4-one
CID 45269270
5-cyclopropyl-7-methoxy-2-(2-(4-methylpiperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45270109
2-(2-(4-butylpiperazin-1-yl)pyridin-3-yl)-5-ethyl-7-methoxy-4H-benzo[d][1,3]oxazin-4-one
CID 45270119
5-ethyl-2-(2-(4-isobutylpiperazin-1-yl)pyridin-3-yl)-7-methoxy-4H-benzo[d][1,3]oxazin-4-one
CID 45270120

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 121294843) is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C(=O)N(C)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is RHQBYEABGCFDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-34(30-8-3-4-15-33-30)32(38)27-12-11-25(39-2)19-29(27)35-16-13-22(14-17-35)21-40-26-7-5-6-24(18-26)28(20-31(36)37)23-9-10-23/h3-8,11-12,15,18-19,22-23,28H,9-10,13-14,16-17,20-21H2,1-2H3,(H,36,37).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 543.66 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 121294843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).