4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide

C25H29N5O4S — CID 54665019

IUPAC4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cn(C)cn2)[C@@H](CO)N3)cc1
InChIInChI=1S/C25H29N5O4S/c1-28(2)25(32)17-6-4-16(5-7-17)18-8-9-21-20(12-18)24-19(22(14-31)27-21)10-11-30(24)35(33,34)23-13-29(3)15-26-23/h4-9,12-13,15,19,22,24,27,31H,10-11,14H2,1-3H3/t19-,22+,24-/m0/s1
InChIKeyNJEYAPCCJXRFPD-KWOQKUFVSA-N
MW495.61 g/mol
LogP2.33
Rot. Bonds5

About 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide

4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54665019) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
PubChem CID54665019
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cn(C)cn2)[C@@H](CO)N3)cc1
InChIInChI=1S/C25H29N5O4S/c1-28(2)25(32)17-6-4-16(5-7-17)18-8-9-21-20(12-18)24-19(22(14-31)27-21)10-11-30(24)35(33,34)23-13-29(3)15-26-23/h4-9,12-13,15,19,22,24,27,31H,10-11,14H2,1-3H3/t19-,22+,24-/m0/s1
InChIKeyNJEYAPCCJXRFPD-KWOQKUFVSA-N
XLogP2.33
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (CID 54665019) is 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cn(C)cn2)[C@@H](CO)N3)cc1.
What is the InChIKey of 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The InChIKey is NJEYAPCCJXRFPD-KWOQKUFVSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-28(2)25(32)17-6-4-16(5-7-17)18-8-9-21-20(12-18)24-19(22(14-31)27-21)10-11-30(24)35(33,34)23-13-29(3)15-26-23/h4-9,12-13,15,19,22,24,27,31H,10-11,14H2,1-3H3/t19-,22+,24-/m0/s1.
What are the key properties of 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 495.61 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54665019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).