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

C29H29N3O5 — CID 54665229

About 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

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 (PubChem CID 54665229) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54665229
• Molecular Formula: C29H29N3O5
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.21
• IUPAC Name: 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
• SMILES: CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@@H](CO)N3)c1
• InChI: InChI=1S/C29H29N3O5/c1-31(2)28(34)19-5-3-4-17(12-19)18-6-8-23-22(13-18)27-21(24(15-33)30-23)10-11-32(27)29(35)20-7-9-25-26(14-20)37-16-36-25/h3-9,12-14,21,24,27,30,33H,10-11,15-16H2,1-2H3/t21-,24+,27-/m0/s1
• InChIKey: SGBKWQAGQMGIJJ-WBWMCNGVSA-N
• XLogP: 3.77
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@@H](CO)N3)c1.

What is the InChIKey of 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?

The InChIKey is SGBKWQAGQMGIJJ-WBWMCNGVSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-31(2)28(34)19-5-3-4-17(12-19)18-6-8-23-22(13-18)27-21(24(15-33)30-23)10-11-32(27)29(35)20-7-9-25-26(14-20)37-16-36-25/h3-9,12-14,21,24,27,30,33H,10-11,15-16H2,1-2H3/t21-,24+,27-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 499.57 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54665229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).