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

C28H30N4O3 — CID 54665255

IUPAC3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccncc2)[C@@H](CO)N3)c1
InChIInChI=1S/C28H30N4O3/c1-31(2)28(35)21-5-3-4-19(15-21)20-6-7-24-23(16-20)27-22(25(17-33)30-24)10-13-32(27)26(34)14-18-8-11-29-12-9-18/h3-9,11-12,15-16,22,25,27,30,33H,10,13-14,17H2,1-2H3/t22-,25+,27-/m0/s1
InChIKeyMNSUIFWCGAHBNO-RWUBSVTLSA-N
MW470.57 g/mol
LogP3.37
Rot. Bonds5

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

3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54665255) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
PubChem CID54665255
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccncc2)[C@@H](CO)N3)c1
InChIInChI=1S/C28H30N4O3/c1-31(2)28(35)21-5-3-4-19(15-21)20-6-7-24-23(16-20)27-22(25(17-33)30-24)10-13-32(27)26(34)14-18-8-11-29-12-9-18/h3-9,11-12,15-16,22,25,27,30,33H,10,13-14,17H2,1-2H3/t22-,25+,27-/m0/s1
InChIKeyMNSUIFWCGAHBNO-RWUBSVTLSA-N
XLogP3.37
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

3-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54666051
3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54666049
1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666187
3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665802
3-[(3aS,4S,9bS)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665229
1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone
CID 54664929
1-[(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666036
4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665466
3-[(3aS,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(pyridine-4-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665526
1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665076
1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665075
1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one
CID 54665710

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (CID 54665255) is 3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccncc2)[C@@H](CO)N3)c1.
What is the InChIKey of 3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The InChIKey is MNSUIFWCGAHBNO-RWUBSVTLSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-31(2)28(35)21-5-3-4-19(15-21)20-6-7-24-23(16-20)27-22(25(17-33)30-24)10-13-32(27)26(34)14-18-8-11-29-12-9-18/h3-9,11-12,15-16,22,25,27,30,33H,10,13-14,17H2,1-2H3/t22-,25+,27-/m0/s1.
What are the key properties of 3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 470.57 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54665255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).