(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

C36H48N6O4S — CID 155320323

IUPAC(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCN1CC(NC(=O)c2cccc([C@@H](CCN3CCC(O)CC3)NC(=O)c3nc4cc5c(nc4s3)CC[C@H](C(C)(C)C)C5)c2)CCC1=O
InChIInChI=1S/C36H48N6O4S/c1-36(2,3)25-8-10-28-24(19-25)20-30-34(39-28)47-35(40-30)33(46)38-29(14-17-42-15-12-27(43)13-16-42)22-6-5-7-23(18-22)32(45)37-26-9-11-31(44)41(4)21-26/h5-7,18,20,25-27,29,43H,8-17,19,21H2,1-4H3,(H,37,45)(H,38,46)/t25-,26?,29+/m0/s1
InChIKeyKJGBUXMYCVCEIN-GXMVQEQZSA-N
MW660.89 g/mol
LogP4.51
Rot. Bonds8

About (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 155320323) has the molecular formula C36H48N6O4S and a molecular weight of 660.89 g/mol. Its IUPAC name is (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
PubChem CID155320323
Molecular FormulaC36H48N6O4S
Molecular Weight660.89 g/mol
Exact Mass660.35
IUPAC Name(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCN1CC(NC(=O)c2cccc([C@@H](CCN3CCC(O)CC3)NC(=O)c3nc4cc5c(nc4s3)CC[C@H](C(C)(C)C)C5)c2)CCC1=O
InChIInChI=1S/C36H48N6O4S/c1-36(2,3)25-8-10-28-24(19-25)20-30-34(39-28)47-35(40-30)33(46)38-29(14-17-42-15-12-27(43)13-16-42)22-6-5-7-23(18-22)32(45)37-26-9-11-31(44)41(4)21-26/h5-7,18,20,25-27,29,43H,8-17,19,21H2,1-4H3,(H,37,45)(H,38,46)/t25-,26?,29+/m0/s1
InChIKeyKJGBUXMYCVCEIN-GXMVQEQZSA-N
XLogP4.51
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.89
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The IUPAC name of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 155320323) is (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.
What is the SMILES notation for (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The canonical SMILES for (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is CN1CC(NC(=O)c2cccc([C@@H](CCN3CCC(O)CC3)NC(=O)c3nc4cc5c(nc4s3)CC[C@H](C(C)(C)C)C5)c2)CCC1=O.
What is the InChIKey of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The InChIKey is KJGBUXMYCVCEIN-GXMVQEQZSA-N. The full InChI is InChI=1S/C36H48N6O4S/c1-36(2,3)25-8-10-28-24(19-25)20-30-34(39-28)47-35(40-30)33(46)38-29(14-17-42-15-12-27(43)13-16-42)22-6-5-7-23(18-22)32(45)37-26-9-11-31(44)41(4)21-26/h5-7,18,20,25-27,29,43H,8-17,19,21H2,1-4H3,(H,37,45)(H,38,46)/t25-,26?,29+/m0/s1.
What are the key properties of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 660.89 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 155320323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).