N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide

C30H30N4O2S — CID 71715500

IUPACN-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(-c2ccccc2)c(C(=O)N2C[C@H]3CCCC[C@@H]3[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIInChI=1S/C30H30N4O2S/c1-19-33-27(21-9-3-2-4-10-21)28(37-19)30(36)34-18-22-11-5-6-14-23(22)25(34)17-32-29(35)24-15-7-12-20-13-8-16-31-26(20)24/h2-4,7-10,12-13,15-16,22-23,25H,5-6,11,14,17-18H2,1H3,(H,32,35)/t22-,23+,25-/m1/s1
InChIKeyUIXGWGUSLZNLNP-GIFXNVAJSA-N
MW510.66 g/mol
LogP5.73
Rot. Bonds5

About N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide

N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide (PubChem CID 71715500) has the molecular formula C30H30N4O2S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide
PubChem CID71715500
Molecular FormulaC30H30N4O2S
Molecular Weight510.66 g/mol
Exact Mass510.21
IUPAC NameN-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(-c2ccccc2)c(C(=O)N2C[C@H]3CCCC[C@@H]3[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIInChI=1S/C30H30N4O2S/c1-19-33-27(21-9-3-2-4-10-21)28(37-19)30(36)34-18-22-11-5-6-14-23(22)25(34)17-32-29(35)24-15-7-12-20-13-8-16-31-26(20)24/h2-4,7-10,12-13,15-16,22-23,25H,5-6,11,14,17-18H2,1H3,(H,32,35)/t22-,23+,25-/m1/s1
InChIKeyUIXGWGUSLZNLNP-GIFXNVAJSA-N
XLogP5.73
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide (CID 71715500) is N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide is Cc1nc(-c2ccccc2)c(C(=O)N2C[C@H]3CCCC[C@@H]3[C@H]2CNC(=O)c2cccc3cccnc23)s1.
What is the InChIKey of N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide?
The InChIKey is UIXGWGUSLZNLNP-GIFXNVAJSA-N. The full InChI is InChI=1S/C30H30N4O2S/c1-19-33-27(21-9-3-2-4-10-21)28(37-19)30(36)34-18-22-11-5-6-14-23(22)25(34)17-32-29(35)24-15-7-12-20-13-8-16-31-26(20)24/h2-4,7-10,12-13,15-16,22-23,25H,5-6,11,14,17-18H2,1H3,(H,32,35)/t22-,23+,25-/m1/s1.
What are the key properties of N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide?
N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 71715500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).