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

C33H42N6O2S — CID 155320730

IUPAC(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[4-(3-methylimidazol-4-yl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCn1cncc1-c1ccc([C@@H](CCN2CCC(O)CC2)NC(=O)c2nc3cc4c(nc3s2)CC[C@H](C(C)(C)C)C4)cc1
InChIInChI=1S/C33H42N6O2S/c1-33(2,3)24-9-10-26-23(17-24)18-28-31(36-26)42-32(37-28)30(41)35-27(13-16-39-14-11-25(40)12-15-39)21-5-7-22(8-6-21)29-19-34-20-38(29)4/h5-8,18-20,24-25,27,40H,9-17H2,1-4H3,(H,35,41)/t24-,27+/m0/s1
InChIKeyCKUGISHYVHFSBK-RPLLCQBOSA-N
MW586.81 g/mol
LogP5.56
Rot. Bonds7

About (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[4-(3-methylimidazol-4-yl)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-[4-(3-methylimidazol-4-yl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 155320730) has the molecular formula C33H42N6O2S and a molecular weight of 586.81 g/mol. Its IUPAC name is (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[4-(3-methylimidazol-4-yl)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-[4-(3-methylimidazol-4-yl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
PubChem CID155320730
Molecular FormulaC33H42N6O2S
Molecular Weight586.81 g/mol
Exact Mass586.31
IUPAC Name(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[4-(3-methylimidazol-4-yl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCn1cncc1-c1ccc([C@@H](CCN2CCC(O)CC2)NC(=O)c2nc3cc4c(nc3s2)CC[C@H](C(C)(C)C)C4)cc1
InChIInChI=1S/C33H42N6O2S/c1-33(2,3)24-9-10-26-23(17-24)18-28-31(36-26)42-32(37-28)30(41)35-27(13-16-39-14-11-25(40)12-15-39)21-5-7-22(8-6-21)29-19-34-20-38(29)4/h5-8,18-20,24-25,27,40H,9-17H2,1-4H3,(H,35,41)/t24-,27+/m0/s1
InChIKeyCKUGISHYVHFSBK-RPLLCQBOSA-N
XLogP5.56
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[4-(3-methylimidazol-4-yl)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-[4-(3-methylimidazol-4-yl)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-[4-(3-methylimidazol-4-yl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 155320730) is (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[4-(3-methylimidazol-4-yl)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-[4-(3-methylimidazol-4-yl)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-[4-(3-methylimidazol-4-yl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is Cn1cncc1-c1ccc([C@@H](CCN2CCC(O)CC2)NC(=O)c2nc3cc4c(nc3s2)CC[C@H](C(C)(C)C)C4)cc1.
What is the InChIKey of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[4-(3-methylimidazol-4-yl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The InChIKey is CKUGISHYVHFSBK-RPLLCQBOSA-N. The full InChI is InChI=1S/C33H42N6O2S/c1-33(2,3)24-9-10-26-23(17-24)18-28-31(36-26)42-32(37-28)30(41)35-27(13-16-39-14-11-25(40)12-15-39)21-5-7-22(8-6-21)29-19-34-20-38(29)4/h5-8,18-20,24-25,27,40H,9-17H2,1-4H3,(H,35,41)/t24-,27+/m0/s1.
What are the key properties of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[4-(3-methylimidazol-4-yl)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-[4-(3-methylimidazol-4-yl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 586.81 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 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-[4-(3-methylimidazol-4-yl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 155320730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).