5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid

C35H37N5O4S — CID 69114409

IUPAC5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4[nH]c(-c5cc(C(=O)O)cn5CC(=O)N5CCOCC5)cc4C4CCCCC4)ccc3n2)s1
InChIInChI=1S/C35H37N5O4S/c1-21-34(45-22(2)36-21)29-11-8-24-16-25(9-10-28(24)37-29)33-27(23-6-4-3-5-7-23)18-30(38-33)31-17-26(35(42)43)19-40(31)20-32(41)39-12-14-44-15-13-39/h8-11,16-19,23,38H,3-7,12-15,20H2,1-2H3,(H,42,43)
InChIKeyPTOAWYIHPKCXRN-UHFFFAOYSA-N
MW623.78 g/mol
LogP7.04
Rot. Bonds7

About 5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid

5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid (PubChem CID 69114409) has the molecular formula C35H37N5O4S and a molecular weight of 623.78 g/mol. Its IUPAC name is 5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid
PubChem CID69114409
Molecular FormulaC35H37N5O4S
Molecular Weight623.78 g/mol
Exact Mass623.26
IUPAC Name5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4[nH]c(-c5cc(C(=O)O)cn5CC(=O)N5CCOCC5)cc4C4CCCCC4)ccc3n2)s1
InChIInChI=1S/C35H37N5O4S/c1-21-34(45-22(2)36-21)29-11-8-24-16-25(9-10-28(24)37-29)33-27(23-6-4-3-5-7-23)18-30(38-33)31-17-26(35(42)43)19-40(31)20-32(41)39-12-14-44-15-13-39/h8-11,16-19,23,38H,3-7,12-15,20H2,1-2H3,(H,42,43)
InChIKeyPTOAWYIHPKCXRN-UHFFFAOYSA-N
XLogP7.04
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid (CID 69114409) is 5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4[nH]c(-c5cc(C(=O)O)cn5CC(=O)N5CCOCC5)cc4C4CCCCC4)ccc3n2)s1.
What is the InChIKey of 5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid?
The InChIKey is PTOAWYIHPKCXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4S/c1-21-34(45-22(2)36-21)29-11-8-24-16-25(9-10-28(24)37-29)33-27(23-6-4-3-5-7-23)18-30(38-33)31-17-26(35(42)43)19-40(31)20-32(41)39-12-14-44-15-13-39/h8-11,16-19,23,38H,3-7,12-15,20H2,1-2H3,(H,42,43).
What are the key properties of 5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid?
5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid has a molecular weight of 623.78 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1H-pyrrol-2-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 69114409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).