4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide

C26H27N5O3 — CID 54665466

IUPAC4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cnccn2)[C@H](CO)N3)cc1
InChIInChI=1S/C26H27N5O3/c1-30(2)25(33)17-5-3-16(4-6-17)18-7-8-21-20(13-18)24-19(23(15-32)29-21)9-12-31(24)26(34)22-14-27-10-11-28-22/h3-8,10-11,13-14,19,23-24,29,32H,9,12,15H2,1-2H3/t19-,23+,24-/m1/s1
InChIKeyMMOXOSZIESQIKQ-VEXUSMLFSA-N
MW457.53 g/mol
LogP2.84
Rot. Bonds4

About 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide

4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54665466) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
PubChem CID54665466
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cnccn2)[C@H](CO)N3)cc1
InChIInChI=1S/C26H27N5O3/c1-30(2)25(33)17-5-3-16(4-6-17)18-7-8-21-20(13-18)24-19(23(15-32)29-21)9-12-31(24)26(34)22-14-27-10-11-28-22/h3-8,10-11,13-14,19,23-24,29,32H,9,12,15H2,1-2H3/t19-,23+,24-/m1/s1
InChIKeyMMOXOSZIESQIKQ-VEXUSMLFSA-N
XLogP2.84
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-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 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (CID 54665466) is 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cnccn2)[C@H](CO)N3)cc1.
What is the InChIKey of 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
The InChIKey is MMOXOSZIESQIKQ-VEXUSMLFSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-30(2)25(33)17-5-3-16(4-6-17)18-7-8-21-20(13-18)24-19(23(15-32)29-21)9-12-31(24)26(34)22-14-27-10-11-28-22/h3-8,10-11,13-14,19,23-24,29,32H,9,12,15H2,1-2H3/t19-,23+,24-/m1/s1.
What are the key properties of 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 457.53 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54665466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).