3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid

C28H36N2O5 — CID 142758788

IUPAC3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid
SMILESCOc1cccc(CN(C(=O)C2CN(C(=O)O)CCC2c2ccc(CCCO)cc2)C2CC2)c1C
InChIInChI=1S/C28H36N2O5/c1-19-22(6-3-7-26(19)35-2)17-30(23-12-13-23)27(32)25-18-29(28(33)34)15-14-24(25)21-10-8-20(9-11-21)5-4-16-31/h3,6-11,23-25,31H,4-5,12-18H2,1-2H3,(H,33,34)
InChIKeyNTOWRQAASWUKQS-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.20
Rot. Bonds9

About 3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid

3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 142758788) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid
PubChem CID142758788
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid
SMILESCOc1cccc(CN(C(=O)C2CN(C(=O)O)CCC2c2ccc(CCCO)cc2)C2CC2)c1C
InChIInChI=1S/C28H36N2O5/c1-19-22(6-3-7-26(19)35-2)17-30(23-12-13-23)27(32)25-18-29(28(33)34)15-14-24(25)21-10-8-20(9-11-21)5-4-16-31/h3,6-11,23-25,31H,4-5,12-18H2,1-2H3,(H,33,34)
InChIKeyNTOWRQAASWUKQS-UHFFFAOYSA-N
XLogP4.20
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3R,5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
CID 91004947
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
CID 58005709
(2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
CID 57398773
tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 58483810
4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid
CID 68501015
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 58005635
(1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
CID 90763596
4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid
CID 87477853
3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
CID 68506107
N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-4-carboxamide
CID 91233369
(1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
CID 90878749
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate
CID 58005702

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid (CID 142758788) is 3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid is COc1cccc(CN(C(=O)C2CN(C(=O)O)CCC2c2ccc(CCCO)cc2)C2CC2)c1C.
What is the InChIKey of 3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is NTOWRQAASWUKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-19-22(6-3-7-26(19)35-2)17-30(23-12-13-23)27(32)25-18-29(28(33)34)15-14-24(25)21-10-8-20(9-11-21)5-4-16-31/h3,6-11,23-25,31H,4-5,12-18H2,1-2H3,(H,33,34).
What are the key properties of 3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid?
3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 480.61 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-4-[4-(3-hydroxypropyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 142758788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).