(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid

C21H26N2O4 — CID 137340252

IUPAC(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid
SMILESCOc1ccc2c(C)cc(N3CC[C@H](O)[C@@](CC4CC4)(C(=O)O)C3)nc2c1
InChIInChI=1S/C21H26N2O4/c1-13-9-19(22-17-10-15(27-2)5-6-16(13)17)23-8-7-18(24)21(12-23,20(25)26)11-14-3-4-14/h5-6,9-10,14,18,24H,3-4,7-8,11-12H2,1-2H3,(H,25,26)/t18-,21-/m0/s1
InChIKeyVOWTUJRPGIQQIP-RXVVDRJESA-N
MW370.45 g/mol
LogP2.99
Rot. Bonds5

About (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid

(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid (PubChem CID 137340252) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid
PubChem CID137340252
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid
SMILESCOc1ccc2c(C)cc(N3CC[C@H](O)[C@@](CC4CC4)(C(=O)O)C3)nc2c1
InChIInChI=1S/C21H26N2O4/c1-13-9-19(22-17-10-15(27-2)5-6-16(13)17)23-8-7-18(24)21(12-23,20(25)26)11-14-3-4-14/h5-6,9-10,14,18,24H,3-4,7-8,11-12H2,1-2H3,(H,25,26)/t18-,21-/m0/s1
InChIKeyVOWTUJRPGIQQIP-RXVVDRJESA-N
XLogP2.99
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid (CID 137340252) is (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid is COc1ccc2c(C)cc(N3CC[C@H](O)[C@@](CC4CC4)(C(=O)O)C3)nc2c1.
What is the InChIKey of (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is VOWTUJRPGIQQIP-RXVVDRJESA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-9-19(22-17-10-15(27-2)5-6-16(13)17)23-8-7-18(24)21(12-23,20(25)26)11-14-3-4-14/h5-6,9-10,14,18,24H,3-4,7-8,11-12H2,1-2H3,(H,25,26)/t18-,21-/m0/s1.
What are the key properties of (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid?
(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 137340252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).