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

C27H33N3O4 — CID 54665802

IUPAC3-[(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
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@@H](CO)N3)c1
InChIInChI=1S/C27H33N3O4/c1-29(2)26(32)20-5-3-4-18(14-20)19-6-7-23-22(15-19)25-21(24(16-31)28-23)8-11-30(25)27(33)17-9-12-34-13-10-17/h3-7,14-15,17,21,24-25,28,31H,8-13,16H2,1-2H3/t21-,24+,25-/m0/s1
InChIKeyMQTHPSMBBORNSM-GPUOULLFSA-N
MW463.58 g/mol
LogP3.16
Rot. Bonds4

About 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

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 (PubChem CID 54665802) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID54665802
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name3-[(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
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@@H](CO)N3)c1
InChIInChI=1S/C27H33N3O4/c1-29(2)26(32)20-5-3-4-18(14-20)19-6-7-23-22(15-19)25-21(24(16-31)28-23)8-11-30(25)27(33)17-9-12-34-13-10-17/h3-7,14-15,17,21,24-25,28,31H,8-13,16H2,1-2H3/t21-,24+,25-/m0/s1
InChIKeyMQTHPSMBBORNSM-GPUOULLFSA-N
XLogP3.16
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@@H](CO)N3)c1.
What is the InChIKey of 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?
The InChIKey is MQTHPSMBBORNSM-GPUOULLFSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-29(2)26(32)20-5-3-4-18(14-20)19-6-7-23-22(15-19)25-21(24(16-31)28-23)8-11-30(25)27(33)17-9-12-34-13-10-17/h3-7,14-15,17,21,24-25,28,31H,8-13,16H2,1-2H3/t21-,24+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 463.58 g/mol, XLogP of 3.16, 4 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-(oxane-4-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54665802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).