4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide

C26H31N3O3 — CID 54666299

IUPAC4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CC2)[C@@H](CO)N3C)cc1
InChIInChI=1S/C26H31N3O3/c1-27(2)25(31)17-6-4-16(5-7-17)19-10-11-22-21(14-19)24-20(23(15-30)28(22)3)12-13-29(24)26(32)18-8-9-18/h4-7,10-11,14,18,20,23-24,30H,8-9,12-13,15H2,1-3H3/t20-,23-,24-/m1/s1
InChIKeyUPHFDVAFUAXKMK-AGILITTLSA-N
MW433.55 g/mol
LogP3.17
Rot. Bonds4

About 4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide

4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54666299) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
PubChem CID54666299
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CC2)[C@@H](CO)N3C)cc1
InChIInChI=1S/C26H31N3O3/c1-27(2)25(31)17-6-4-16(5-7-17)19-10-11-22-21(14-19)24-20(23(15-30)28(22)3)12-13-29(24)26(32)18-8-9-18/h4-7,10-11,14,18,20,23-24,30H,8-9,12-13,15H2,1-3H3/t20-,23-,24-/m1/s1
InChIKeyUPHFDVAFUAXKMK-AGILITTLSA-N
XLogP3.17
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-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 4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (CID 54666299) is 4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CC2)[C@@H](CO)N3C)cc1.
What is the InChIKey of 4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The InChIKey is UPHFDVAFUAXKMK-AGILITTLSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-27(2)25(31)17-6-4-16(5-7-17)19-10-11-22-21(14-19)24-20(23(15-30)28(22)3)12-13-29(24)26(32)18-8-9-18/h4-7,10-11,14,18,20,23-24,30H,8-9,12-13,15H2,1-3H3/t20-,23-,24-/m1/s1.
What are the key properties of 4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 433.55 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54666299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).