(7S)-7-tert-butyl-N-[(1R)-1-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

C37H50N6O3S — CID 155321159

IUPAC(7S)-7-tert-butyl-N-[(1R)-1-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN4CCC(O)CC4)c4cccc(C(=O)N5CC6(CCCNC6)C5)c4)nc3cc2C1
InChIInChI=1S/C37H50N6O3S/c1-36(2,3)27-8-9-29-26(19-27)20-31-33(40-29)47-34(41-31)32(45)39-30(12-17-42-15-10-28(44)11-16-42)24-6-4-7-25(18-24)35(46)43-22-37(23-43)13-5-14-38-21-37/h4,6-7,18,20,27-28,30,38,44H,5,8-17,19,21-23H2,1-3H3,(H,39,45)/t27-,30+/m0/s1
InChIKeyWDAQQNGKSVUKLK-BHBYDHKZSA-N
MW658.91 g/mol
LogP4.99
Rot. Bonds7

About (7S)-7-tert-butyl-N-[(1R)-1-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-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-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 155321159) has the molecular formula C37H50N6O3S and a molecular weight of 658.91 g/mol. Its IUPAC name is (7S)-7-tert-butyl-N-[(1R)-1-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-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-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
PubChem CID155321159
Molecular FormulaC37H50N6O3S
Molecular Weight658.91 g/mol
Exact Mass658.37
IUPAC Name(7S)-7-tert-butyl-N-[(1R)-1-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN4CCC(O)CC4)c4cccc(C(=O)N5CC6(CCCNC6)C5)c4)nc3cc2C1
InChIInChI=1S/C37H50N6O3S/c1-36(2,3)27-8-9-29-26(19-27)20-31-33(40-29)47-34(41-31)32(45)39-30(12-17-42-15-10-28(44)11-16-42)24-6-4-7-25(18-24)35(46)43-22-37(23-43)13-5-14-38-21-37/h4,6-7,18,20,27-28,30,38,44H,5,8-17,19,21-23H2,1-3H3,(H,39,45)/t27-,30+/m0/s1
InChIKeyWDAQQNGKSVUKLK-BHBYDHKZSA-N
XLogP4.99
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.91
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7S)-7-tert-butyl-N-[(1R)-1-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-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-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-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-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 155321159) is (7S)-7-tert-butyl-N-[(1R)-1-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-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-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-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-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN4CCC(O)CC4)c4cccc(C(=O)N5CC6(CCCNC6)C5)c4)nc3cc2C1.
What is the InChIKey of (7S)-7-tert-butyl-N-[(1R)-1-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The InChIKey is WDAQQNGKSVUKLK-BHBYDHKZSA-N. The full InChI is InChI=1S/C37H50N6O3S/c1-36(2,3)27-8-9-29-26(19-27)20-31-33(40-29)47-34(41-31)32(45)39-30(12-17-42-15-10-28(44)11-16-42)24-6-4-7-25(18-24)35(46)43-22-37(23-43)13-5-14-38-21-37/h4,6-7,18,20,27-28,30,38,44H,5,8-17,19,21-23H2,1-3H3,(H,39,45)/t27-,30+/m0/s1.
What are the key properties of (7S)-7-tert-butyl-N-[(1R)-1-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-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-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-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 658.91 g/mol, XLogP of 4.99, 7 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)-1-[3-(2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]-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 155321159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).