1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone

C26H29N5O — CID 86894386

IUPAC1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(CN1CCCN(c2cccnn2)CC1)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C26H29N5O/c32-26(20-29-14-7-15-30(17-16-29)25-12-6-13-27-28-25)31-18-22-10-4-5-11-23(22)24(19-31)21-8-2-1-3-9-21/h1-6,8-13,24H,7,14-20H2
InChIKeyAYQHCNRFLGEAKW-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.16
Rot. Bonds4

About 1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone

1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 86894386) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
PubChem CID86894386
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(CN1CCCN(c2cccnn2)CC1)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C26H29N5O/c32-26(20-29-14-7-15-30(17-16-29)25-12-6-13-27-28-25)31-18-22-10-4-5-11-23(22)24(19-31)21-8-2-1-3-9-21/h1-6,8-13,24H,7,14-20H2
InChIKeyAYQHCNRFLGEAKW-UHFFFAOYSA-N
XLogP3.16
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 124544976
1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 86894393
2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874149
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 136577708
2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96582197
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717
2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86877015
2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86895046
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 56829348
(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 98694188

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone (CID 86894386) is 1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone is O=C(CN1CCCN(c2cccnn2)CC1)N1Cc2ccccc2C(c2ccccc2)C1.
What is the InChIKey of 1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is AYQHCNRFLGEAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c32-26(20-29-14-7-15-30(17-16-29)25-12-6-13-27-28-25)31-18-22-10-4-5-11-23(22)24(19-31)21-8-2-1-3-9-21/h1-6,8-13,24H,7,14-20H2.
What are the key properties of 1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 427.55 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 86894386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).