N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide

C22H24N4O2S — CID 172667143

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N[C@H]1C[C@H]2CN(c3ccnc4ccccc34)C[C@H]2C[C@@H]1O
InChIInChI=1S/C22H24N4O2S/c1-13-21(29-12-24-13)22(28)25-18-8-14-10-26(11-15(14)9-20(18)27)19-6-7-23-17-5-3-2-4-16(17)19/h2-7,12,14-15,18,20,27H,8-11H2,1H3,(H,25,28)/t14-,15+,18-,20-/m0/s1
InChIKeyNFKORLFGCAKAOL-ZDUSMZPESA-N
MW408.53 g/mol
LogP3.01
Rot. Bonds3

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 172667143) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID172667143
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N[C@H]1C[C@H]2CN(c3ccnc4ccccc34)C[C@H]2C[C@@H]1O
InChIInChI=1S/C22H24N4O2S/c1-13-21(29-12-24-13)22(28)25-18-8-14-10-26(11-15(14)9-20(18)27)19-6-7-23-17-5-3-2-4-16(17)19/h2-7,12,14-15,18,20,27H,8-11H2,1H3,(H,25,28)/t14-,15+,18-,20-/m0/s1
InChIKeyNFKORLFGCAKAOL-ZDUSMZPESA-N
XLogP3.01
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 172667143) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N[C@H]1C[C@H]2CN(c3ccnc4ccccc34)C[C@H]2C[C@@H]1O.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is NFKORLFGCAKAOL-ZDUSMZPESA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-13-21(29-12-24-13)22(28)25-18-8-14-10-26(11-15(14)9-20(18)27)19-6-7-23-17-5-3-2-4-16(17)19/h2-7,12,14-15,18,20,27H,8-11H2,1H3,(H,25,28)/t14-,15+,18-,20-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 172667143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).