4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide

C24H28N4O4S — CID 177323247

IUPAC4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N2CC[C@H](O)C3(CC3)C2)cc(C(=O)NCc2cccc3ncccc23)n1C
InChIInChI=1S/C24H28N4O4S/c1-16-21(33(31,32)28-12-8-22(29)24(15-28)9-10-24)13-20(27(16)2)23(30)26-14-17-5-3-7-19-18(17)6-4-11-25-19/h3-7,11,13,22,29H,8-10,12,14-15H2,1-2H3,(H,26,30)/t22-/m0/s1
InChIKeyOUCUTCKVXCHXLY-QFIPXVFZSA-N
MW468.58 g/mol
LogP2.35
Rot. Bonds5

About 4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide

4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide (PubChem CID 177323247) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
PubChem CID177323247
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N2CC[C@H](O)C3(CC3)C2)cc(C(=O)NCc2cccc3ncccc23)n1C
InChIInChI=1S/C24H28N4O4S/c1-16-21(33(31,32)28-12-8-22(29)24(15-28)9-10-24)13-20(27(16)2)23(30)26-14-17-5-3-7-19-18(17)6-4-11-25-19/h3-7,11,13,22,29H,8-10,12,14-15H2,1-2H3,(H,26,30)/t22-/m0/s1
InChIKeyOUCUTCKVXCHXLY-QFIPXVFZSA-N
XLogP2.35
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323320
1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-N-(1,6-naphthyridin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323262
1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323281
4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide
CID 177323240
1,5-dimethyl-4-[[(7R)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]sulfonyl]-N-(quinazolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323568
N-[(6-chloroquinolin-5-yl)methyl]-1,5-dimethyl-4-[(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)sulfonyl]pyrrole-2-carboxamide
CID 177323261
4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323520
N-[(2-methoxyphenyl)methyl]-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068896
N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide
CID 177323589
5-(fluoromethyl)-1-methyl-N-[(2-methylquinazolin-5-yl)methyl]-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 177323324
N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 177323335
N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide
CID 177323139

Frequently Asked Questions

What is the IUPAC name of 4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide (CID 177323247) is 4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide is Cc1c(S(=O)(=O)N2CC[C@H](O)C3(CC3)C2)cc(C(=O)NCc2cccc3ncccc23)n1C.
What is the InChIKey of 4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is OUCUTCKVXCHXLY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16-21(33(31,32)28-12-8-22(29)24(15-28)9-10-24)13-20(27(16)2)23(30)26-14-17-5-3-7-19-18(17)6-4-11-25-19/h3-7,11,13,22,29H,8-10,12,14-15H2,1-2H3,(H,26,30)/t22-/m0/s1.
What are the key properties of 4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 177323247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).