(3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione

C21H23N3O2 — CID 46967579

IUPAC(3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(Cc3ccncc3)C[C@@H]12
InChIInChI=1S/C21H23N3O2/c1-3-24-18-13-23(12-15-8-10-22-11-9-15)14-21(18,2)19(25)16-6-4-5-7-17(16)20(24)26/h4-11,18H,3,12-14H2,1-2H3/t18-,21+/m1/s1
InChIKeyKQLHONBEWAYHAS-NQIIRXRSSA-N
MW349.43 g/mol
LogP2.63
Rot. Bonds3

About (3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione

(3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione (PubChem CID 46967579) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione.

Molecular Properties

Compound Name(3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
PubChem CID46967579
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(Cc3ccncc3)C[C@@H]12
InChIInChI=1S/C21H23N3O2/c1-3-24-18-13-23(12-15-8-10-22-11-9-15)14-21(18,2)19(25)16-6-4-5-7-17(16)20(24)26/h4-11,18H,3,12-14H2,1-2H3/t18-,21+/m1/s1
InChIKeyKQLHONBEWAYHAS-NQIIRXRSSA-N
XLogP2.63
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione with MolForge

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Related Compounds

(3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
CID 46973930
(3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
CID 95855057
(3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
CID 95855113
(3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
CID 95855315
(3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
CID 95855330
(3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
CID 46973928
(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 129374464
1-ethyl-4-(pyridin-4-ylmethyl)piperazin-2-one
CID 117013569
1-(9H-fluoren-9-yl)-4-(pyridin-4-ylmethyl)piperazine
CID 19933871
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
(3R,4R)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol
CID 143992061
(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587255

Frequently Asked Questions

What is the IUPAC name of (3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The IUPAC name of (3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione (CID 46967579) is (3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione.
What is the SMILES notation for (3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The canonical SMILES for (3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione is CCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(Cc3ccncc3)C[C@@H]12.
What is the InChIKey of (3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The InChIKey is KQLHONBEWAYHAS-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-24-18-13-23(12-15-8-10-22-11-9-15)14-21(18,2)19(25)16-6-4-5-7-17(16)20(24)26/h4-11,18H,3,12-14H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of (3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
(3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione has a molecular weight of 349.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione is sourced from PubChem (CID 46967579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).