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

C28H30N4O3 — CID 54665526

IUPAC3-[(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
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3C)c1
InChIInChI=1S/C28H30N4O3/c1-30(2)27(34)21-6-4-5-19(15-21)20-7-8-24-23(16-20)26-22(25(17-33)31(24)3)11-14-32(26)28(35)18-9-12-29-13-10-18/h4-10,12-13,15-16,22,25-26,33H,11,14,17H2,1-3H3/t22-,25-,26-/m1/s1
InChIKeyOLUMYEVVXNOVFT-DNRSQYFGSA-N
MW470.57 g/mol
LogP3.46
Rot. Bonds4

About 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

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 (PubChem CID 54665526) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID54665526
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name3-[(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
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3C)c1
InChIInChI=1S/C28H30N4O3/c1-30(2)27(34)21-6-4-5-19(15-21)20-7-8-24-23(16-20)26-22(25(17-33)31(24)3)11-14-32(26)28(35)18-9-12-29-13-10-18/h4-10,12-13,15-16,22,25-26,33H,11,14,17H2,1-3H3/t22-,25-,26-/m1/s1
InChIKeyOLUMYEVVXNOVFT-DNRSQYFGSA-N
XLogP3.46
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3C)c1.
What is the InChIKey of 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?
The InChIKey is OLUMYEVVXNOVFT-DNRSQYFGSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-30(2)27(34)21-6-4-5-19(15-21)20-7-8-24-23(16-20)26-22(25(17-33)31(24)3)11-14-32(26)28(35)18-9-12-29-13-10-18/h4-10,12-13,15-16,22,25-26,33H,11,14,17H2,1-3H3/t22-,25-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.57 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54665526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).