(3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid

C35H45N3O4S — CID 118687168

IUPAC(3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
SMILESCCc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCCCC1)CC2
InChIInChI=1S/C35H45N3O4S/c1-4-25-17-24(18-26-13-15-37(19-30(25)26)27-10-6-5-7-11-27)21-42-33-23(2)9-8-12-28(33)31-22-43-35(36-31)38-16-14-29(34(39)40)32(20-38)41-3/h8-9,12,17-18,22,27,29,32H,4-7,10-11,13-16,19-21H2,1-3H3,(H,39,40)/t29-,32+/m1/s1
InChIKeyMTDDXRSHKXGDGG-PPTMTGTBSA-N
MW603.83 g/mol
LogP6.88
Rot. Bonds9

About (3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid

(3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (PubChem CID 118687168) has the molecular formula C35H45N3O4S and a molecular weight of 603.83 g/mol. Its IUPAC name is (3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
PubChem CID118687168
Molecular FormulaC35H45N3O4S
Molecular Weight603.83 g/mol
Exact Mass603.31
IUPAC Name(3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
SMILESCCc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCCCC1)CC2
InChIInChI=1S/C35H45N3O4S/c1-4-25-17-24(18-26-13-15-37(19-30(25)26)27-10-6-5-7-11-27)21-42-33-23(2)9-8-12-28(33)31-22-43-35(36-31)38-16-14-29(34(39)40)32(20-38)41-3/h8-9,12,17-18,22,27,29,32H,4-7,10-11,13-16,19-21H2,1-3H3,(H,39,40)/t29-,32+/m1/s1
InChIKeyMTDDXRSHKXGDGG-PPTMTGTBSA-N
XLogP6.88
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (CID 118687168) is (3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is CCc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCCCC1)CC2.
What is the InChIKey of (3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The InChIKey is MTDDXRSHKXGDGG-PPTMTGTBSA-N. The full InChI is InChI=1S/C35H45N3O4S/c1-4-25-17-24(18-26-13-15-37(19-30(25)26)27-10-6-5-7-11-27)21-42-33-23(2)9-8-12-28(33)31-22-43-35(36-31)38-16-14-29(34(39)40)32(20-38)41-3/h8-9,12,17-18,22,27,29,32H,4-7,10-11,13-16,19-21H2,1-3H3,(H,39,40)/t29-,32+/m1/s1.
What are the key properties of (3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
(3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid has a molecular weight of 603.83 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 118687168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).