1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone

C25H27N7O — CID 161061645

IUPAC1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
SMILESCN1CCCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4nn3)ccn2)CC1
InChIInChI=1S/C25H27N7O/c1-30-8-3-9-32(11-10-30)25-14-19(6-7-26-25)24(33)15-22-13-20-12-18(4-5-23(20)29-28-22)21-16-27-31(2)17-21/h4-7,12-14,16-17H,3,8-11,15H2,1-2H3
InChIKeyUDLYPLYRDZUGDQ-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.99
Rot. Bonds5

About 1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone

1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone (PubChem CID 161061645) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
PubChem CID161061645
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
SMILESCN1CCCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4nn3)ccn2)CC1
InChIInChI=1S/C25H27N7O/c1-30-8-3-9-32(11-10-30)25-14-19(6-7-26-25)24(33)15-22-13-20-12-18(4-5-23(20)29-28-22)21-16-27-31(2)17-21/h4-7,12-14,16-17H,3,8-11,15H2,1-2H3
InChIKeyUDLYPLYRDZUGDQ-UHFFFAOYSA-N
XLogP2.99
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone?
The IUPAC name of 1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone (CID 161061645) is 1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone is CN1CCCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4nn3)ccn2)CC1.
What is the InChIKey of 1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone?
The InChIKey is UDLYPLYRDZUGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-30-8-3-9-32(11-10-30)25-14-19(6-7-26-25)24(33)15-22-13-20-12-18(4-5-23(20)29-28-22)21-16-27-31(2)17-21/h4-7,12-14,16-17H,3,8-11,15H2,1-2H3.
What are the key properties of 1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone?
1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone has a molecular weight of 441.54 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone is sourced from PubChem (CID 161061645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).