(7S)-7-tert-butyl-N-[(1R)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

C33H43N7O3S — CID 155321243

IUPAC(7S)-7-tert-butyl-N-[(1R)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCc1nn(-c2ccc([C@@H](CCN3CCC(O)CC3)NC(=O)c3nc4cc5c(nc4s3)CC[C@H](C(C)(C)C)C5)cn2)c(C)c1O
InChIInChI=1S/C33H43N7O3S/c1-19-29(42)20(2)40(38-19)28-9-6-21(18-34-28)26(12-15-39-13-10-24(41)11-14-39)35-30(43)32-37-27-17-22-16-23(33(3,4)5)7-8-25(22)36-31(27)44-32/h6,9,17-18,23-24,26,41-42H,7-8,10-16H2,1-5H3,(H,35,43)/t23-,26+/m0/s1
InChIKeyVMLUIRXEPGNOCS-JYFHCDHNSA-N
MW617.82 g/mol
LogP5.06
Rot. Bonds7

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

(7S)-7-tert-butyl-N-[(1R)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 155321243) has the molecular formula C33H43N7O3S and a molecular weight of 617.82 g/mol. Its IUPAC name is (7S)-7-tert-butyl-N-[(1R)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)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)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
PubChem CID155321243
Molecular FormulaC33H43N7O3S
Molecular Weight617.82 g/mol
Exact Mass617.31
IUPAC Name(7S)-7-tert-butyl-N-[(1R)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCc1nn(-c2ccc([C@@H](CCN3CCC(O)CC3)NC(=O)c3nc4cc5c(nc4s3)CC[C@H](C(C)(C)C)C5)cn2)c(C)c1O
InChIInChI=1S/C33H43N7O3S/c1-19-29(42)20(2)40(38-19)28-9-6-21(18-34-28)26(12-15-39-13-10-24(41)11-14-39)35-30(43)32-37-27-17-22-16-23(33(3,4)5)7-8-25(22)36-31(27)44-32/h6,9,17-18,23-24,26,41-42H,7-8,10-16H2,1-5H3,(H,35,43)/t23-,26+/m0/s1
InChIKeyVMLUIRXEPGNOCS-JYFHCDHNSA-N
XLogP5.06
TPSA129.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (7S)-7-tert-butyl-N-[(1R)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)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)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)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)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 155321243) is (7S)-7-tert-butyl-N-[(1R)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)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)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)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)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is Cc1nn(-c2ccc([C@@H](CCN3CCC(O)CC3)NC(=O)c3nc4cc5c(nc4s3)CC[C@H](C(C)(C)C)C5)cn2)c(C)c1O.
What is the InChIKey of (7S)-7-tert-butyl-N-[(1R)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The InChIKey is VMLUIRXEPGNOCS-JYFHCDHNSA-N. The full InChI is InChI=1S/C33H43N7O3S/c1-19-29(42)20(2)40(38-19)28-9-6-21(18-34-28)26(12-15-39-13-10-24(41)11-14-39)35-30(43)32-37-27-17-22-16-23(33(3,4)5)7-8-25(22)36-31(27)44-32/h6,9,17-18,23-24,26,41-42H,7-8,10-16H2,1-5H3,(H,35,43)/t23-,26+/m0/s1.
What are the key properties of (7S)-7-tert-butyl-N-[(1R)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
(7S)-7-tert-butyl-N-[(1R)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 617.82 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-N-[(1R)-1-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 155321243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).