[(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone

C25H23N3O — CID 132990323

IUPAC[(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone
SMILESCN1c2ccccc2[C@@]2(C)CC(c3ccccc3)=NN(C(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C25H23N3O/c1-25-17-21(18-11-5-3-6-12-18)26-28(23(29)19-13-7-4-8-14-19)24(25)27(2)22-16-10-9-15-20(22)25/h3-16,24H,17H2,1-2H3/t24-,25-/m1/s1
InChIKeyDOWCSNOXLRCHHP-JWQCQUIFSA-N
MW381.48 g/mol
LogP4.67
Rot. Bonds2

About [(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone

[(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone (PubChem CID 132990323) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is [(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone
PubChem CID132990323
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name[(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone
SMILESCN1c2ccccc2[C@@]2(C)CC(c3ccccc3)=NN(C(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C25H23N3O/c1-25-17-21(18-11-5-3-6-12-18)26-28(23(29)19-13-7-4-8-14-19)24(25)27(2)22-16-10-9-15-20(22)25/h3-16,24H,17H2,1-2H3/t24-,25-/m1/s1
InChIKeyDOWCSNOXLRCHHP-JWQCQUIFSA-N
XLogP4.67
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone
CID 135066569
[(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-phenylmethanone
CID 22215715
[(5R)-5-hydroxy-5-methyl-3-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 51426988
[(3S)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]-phenylmethanone
CID 134945763
3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 13000841
1-(5-hydroxy-5-methyl-3-phenyl-4H-pyrazol-1-yl)ethanone
CID 3714362
[(2R)-2,4-diphenyl-2,3-dihydro-1,5-benzodiazepin-1-yl]-phenylmethanone
CID 7103038
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588
(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-phenylmethanone
CID 71830919
methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate
CID 134100204
1-benzoyl-4-phenyl-3H-1,5-benzodiazepin-2-one
CID 681703
phenyl-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methanone
CID 903985

Frequently Asked Questions

What is the IUPAC name of [(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone?
The IUPAC name of [(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone (CID 132990323) is [(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone.
What is the SMILES notation for [(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone?
The canonical SMILES for [(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone is CN1c2ccccc2[C@@]2(C)CC(c3ccccc3)=NN(C(=O)c3ccccc3)[C@@H]12.
What is the InChIKey of [(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone?
The InChIKey is DOWCSNOXLRCHHP-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H23N3O/c1-25-17-21(18-11-5-3-6-12-18)26-28(23(29)19-13-7-4-8-14-19)24(25)27(2)22-16-10-9-15-20(22)25/h3-16,24H,17H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of [(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone?
[(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone has a molecular weight of 381.48 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone is sourced from PubChem (CID 132990323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).