4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

C28H35ClN6O3 — CID 66686521

IUPAC4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
SMILESCc1cc(C2CCN(C(=O)CC3Cc4cc(Cl)c5[nH]ncc5c4CN(CC(C)(C)C)C3=O)CC2)c(=O)[nH]n1
InChIInChI=1S/C28H35ClN6O3/c1-16-9-20(26(37)33-31-16)17-5-7-34(8-6-17)24(36)12-19-10-18-11-23(29)25-21(13-30-32-25)22(18)14-35(27(19)38)15-28(2,3)4/h9,11,13,17,19H,5-8,10,12,14-15H2,1-4H3,(H,30,32)(H,33,37)
InChIKeyJTRPLZBDSDBCKW-UHFFFAOYSA-N
MW539.08 g/mol
LogP3.95
Rot. Bonds4

About 4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (PubChem CID 66686521) has the molecular formula C28H35ClN6O3 and a molecular weight of 539.08 g/mol. Its IUPAC name is 4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one.

Molecular Properties

Compound Name4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
PubChem CID66686521
Molecular FormulaC28H35ClN6O3
Molecular Weight539.08 g/mol
Exact Mass538.25
IUPAC Name4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
SMILESCc1cc(C2CCN(C(=O)CC3Cc4cc(Cl)c5[nH]ncc5c4CN(CC(C)(C)C)C3=O)CC2)c(=O)[nH]n1
InChIInChI=1S/C28H35ClN6O3/c1-16-9-20(26(37)33-31-16)17-5-7-34(8-6-17)24(36)12-19-10-18-11-23(29)25-21(13-30-32-25)22(18)14-35(27(19)38)15-28(2,3)4/h9,11,13,17,19H,5-8,10,12,14-15H2,1-4H3,(H,30,32)(H,33,37)
InChIKeyJTRPLZBDSDBCKW-UHFFFAOYSA-N
XLogP3.95
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The IUPAC name of 4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (CID 66686521) is 4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one.
What is the SMILES notation for 4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The canonical SMILES for 4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is Cc1cc(C2CCN(C(=O)CC3Cc4cc(Cl)c5[nH]ncc5c4CN(CC(C)(C)C)C3=O)CC2)c(=O)[nH]n1.
What is the InChIKey of 4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The InChIKey is JTRPLZBDSDBCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O3/c1-16-9-20(26(37)33-31-16)17-5-7-34(8-6-17)24(36)12-19-10-18-11-23(29)25-21(13-30-32-25)22(18)14-35(27(19)38)15-28(2,3)4/h9,11,13,17,19H,5-8,10,12,14-15H2,1-4H3,(H,30,32)(H,33,37).
What are the key properties of 4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one has a molecular weight of 539.08 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is sourced from PubChem (CID 66686521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).