2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H26N6O4 — CID 55455609

IUPAC2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc2ncn(CCCC(=O)N3CCN(c4ncccc4C#N)CC3)c(=O)c2cc1OC
InChIInChI=1S/C24H26N6O4/c1-33-20-13-18-19(14-21(20)34-2)27-16-30(24(18)32)8-4-6-22(31)28-9-11-29(12-10-28)23-17(15-25)5-3-7-26-23/h3,5,7,13-14,16H,4,6,8-12H2,1-2H3
InChIKeySZGSOAHORSAUGH-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.81
Rot. Bonds7

About 2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55455609) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55455609
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc2ncn(CCCC(=O)N3CCN(c4ncccc4C#N)CC3)c(=O)c2cc1OC
InChIInChI=1S/C24H26N6O4/c1-33-20-13-18-19(14-21(20)34-2)27-16-30(24(18)32)8-4-6-22(31)28-9-11-29(12-10-28)23-17(15-25)5-3-7-26-23/h3,5,7,13-14,16H,4,6,8-12H2,1-2H3
InChIKeySZGSOAHORSAUGH-UHFFFAOYSA-N
XLogP1.81
TPSA113.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 55455609) is 2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is COc1cc2ncn(CCCC(=O)N3CCN(c4ncccc4C#N)CC3)c(=O)c2cc1OC.
What is the InChIKey of 2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is SZGSOAHORSAUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-33-20-13-18-19(14-21(20)34-2)27-16-30(24(18)32)8-4-6-22(31)28-9-11-29(12-10-28)23-17(15-25)5-3-7-26-23/h3,5,7,13-14,16H,4,6,8-12H2,1-2H3.
What are the key properties of 2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 462.51 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55455609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).