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

C26H27N5O3 — CID 54666051

IUPAC3-[(3aS,4R,9bS)-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)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@H](CO)N3)c1
InChIInChI=1S/C26H27N5O3/c1-30(2)25(33)18-5-3-4-16(12-18)17-6-7-21-20(13-17)24-19(23(15-32)29-21)8-11-31(24)26(34)22-14-27-9-10-28-22/h3-7,9-10,12-14,19,23-24,29,32H,8,11,15H2,1-2H3/t19-,23-,24-/m0/s1
InChIKeyGIUIQLPEYPNMHT-IGKWTDBASA-N
MW457.53 g/mol
LogP2.84
Rot. Bonds4

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

3-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54666051) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[(3aS,4R,9bS)-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 Name3-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
PubChem CID54666051
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name3-[(3aS,4R,9bS)-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)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@H](CO)N3)c1
InChIInChI=1S/C26H27N5O3/c1-30(2)25(33)18-5-3-4-16(12-18)17-6-7-21-20(13-17)24-19(23(15-32)29-21)8-11-31(24)26(34)22-14-27-9-10-28-22/h3-7,9-10,12-14,19,23-24,29,32H,8,11,15H2,1-2H3/t19-,23-,24-/m0/s1
InChIKeyGIUIQLPEYPNMHT-IGKWTDBASA-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 3-[(3aS,4R,9bS)-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 3-[(3aS,4R,9bS)-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 3-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide (CID 54666051) is 3-[(3aS,4R,9bS)-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 3-[(3aS,4R,9bS)-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 3-[(3aS,4R,9bS)-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)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@H](CO)N3)c1.
What is the InChIKey of 3-[(3aS,4R,9bS)-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 GIUIQLPEYPNMHT-IGKWTDBASA-N. The full InChI is InChI=1S/C26H27N5O3/c1-30(2)25(33)18-5-3-4-16(12-18)17-6-7-21-20(13-17)24-19(23(15-32)29-21)8-11-31(24)26(34)22-14-27-9-10-28-22/h3-7,9-10,12-14,19,23-24,29,32H,8,11,15H2,1-2H3/t19-,23-,24-/m0/s1.
What are the key properties of 3-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide?
3-[(3aS,4R,9bS)-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 3-[(3aS,4R,9bS)-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 54666051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).