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

C29H33N3O3 — CID 54664798

IUPAC4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1CN1CC[C@H]2[C@H](CO)Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3[C@H]21
InChIInChI=1S/C29H33N3O3/c1-31(2)29(34)20-10-8-19(9-11-20)21-12-13-25-24(16-21)28-23(26(18-33)30-25)14-15-32(28)17-22-6-4-5-7-27(22)35-3/h4-13,16,23,26,28,30,33H,14-15,17-18H2,1-3H3/t23-,26-,28-/m0/s1
InChIKeyHBGBSAKVKNQWOX-WSHBGFIESA-N
MW471.60 g/mol
LogP4.41
Rot. Bonds6

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

4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54664798) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
PubChem CID54664798
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1CN1CC[C@H]2[C@H](CO)Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3[C@H]21
InChIInChI=1S/C29H33N3O3/c1-31(2)29(34)20-10-8-19(9-11-20)21-12-13-25-24(16-21)28-23(26(18-33)30-25)14-15-32(28)17-22-6-4-5-7-27(22)35-3/h4-13,16,23,26,28,30,33H,14-15,17-18H2,1-3H3/t23-,26-,28-/m0/s1
InChIKeyHBGBSAKVKNQWOX-WSHBGFIESA-N
XLogP4.41
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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PD-1/PD-L1-IN 6
CID 162650815
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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (CID 54664798) is 4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide is COc1ccccc1CN1CC[C@H]2[C@H](CO)Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3[C@H]21.
What is the InChIKey of 4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The InChIKey is HBGBSAKVKNQWOX-WSHBGFIESA-N. The full InChI is InChI=1S/C29H33N3O3/c1-31(2)29(34)20-10-8-19(9-11-20)21-12-13-25-24(16-21)28-23(26(18-33)30-25)14-15-32(28)17-22-6-4-5-7-27(22)35-3/h4-13,16,23,26,28,30,33H,14-15,17-18H2,1-3H3/t23-,26-,28-/m0/s1.
What are the key properties of 4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 471.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54664798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).