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

C34H46N6O4S — CID 155320453

IUPAC(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]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)N[C@@H]5CNC[C@H]5O)c4)nc3cc2C1
InChIInChI=1S/C34H46N6O4S/c1-34(2,3)23-7-8-25-22(16-23)17-27-32(38-25)45-33(39-27)31(44)36-26(11-14-40-12-9-24(41)10-13-40)20-5-4-6-21(15-20)30(43)37-28-18-35-19-29(28)42/h4-6,15,17,23-24,26,28-29,35,41-42H,7-14,16,18-19H2,1-3H3,(H,36,44)(H,37,43)/t23-,26+,28+,29+/m0/s1
InChIKeyAIWFIEUGTWXMJI-GQQJEHHBSA-N
MW634.85 g/mol
LogP3.22
Rot. Bonds8

About (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-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-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 155320453) has the molecular formula C34H46N6O4S and a molecular weight of 634.85 g/mol. Its IUPAC name is (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-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-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
PubChem CID155320453
Molecular FormulaC34H46N6O4S
Molecular Weight634.85 g/mol
Exact Mass634.33
IUPAC Name(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]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)N[C@@H]5CNC[C@H]5O)c4)nc3cc2C1
InChIInChI=1S/C34H46N6O4S/c1-34(2,3)23-7-8-25-22(16-23)17-27-32(38-25)45-33(39-27)31(44)36-26(11-14-40-12-9-24(41)10-13-40)20-5-4-6-21(15-20)30(43)37-28-18-35-19-29(28)42/h4-6,15,17,23-24,26,28-29,35,41-42H,7-14,16,18-19H2,1-3H3,(H,36,44)(H,37,43)/t23-,26+,28+,29+/m0/s1
InChIKeyAIWFIEUGTWXMJI-GQQJEHHBSA-N
XLogP3.22
TPSA139.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.85
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-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-[[(3R,4R)-4-hydroxypyrrolidin-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-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 155320453) is (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-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-[[(3R,4R)-4-hydroxypyrrolidin-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-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]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)N[C@@H]5CNC[C@H]5O)c4)nc3cc2C1.
What is the InChIKey of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The InChIKey is AIWFIEUGTWXMJI-GQQJEHHBSA-N. The full InChI is InChI=1S/C34H46N6O4S/c1-34(2,3)23-7-8-25-22(16-23)17-27-32(38-25)45-33(39-27)31(44)36-26(11-14-40-12-9-24(41)10-13-40)20-5-4-6-21(15-20)30(43)37-28-18-35-19-29(28)42/h4-6,15,17,23-24,26,28-29,35,41-42H,7-14,16,18-19H2,1-3H3,(H,36,44)(H,37,43)/t23-,26+,28+,29+/m0/s1.
What are the key properties of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-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-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 634.85 g/mol, XLogP of 3.22, 8 rotatable bonds, 5 hydrogen bond donors, and 9 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-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 155320453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).