4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile

C26H27N5O4 — CID 161162995

IUPAC4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1CCC(=O)Cn1cnc2ccc(N3CCN(C(C)=O)CC3)cc2c1=O
InChIInChI=1S/C26H27N5O4/c1-18(32)29-9-11-30(12-10-29)21-6-8-24-23(14-21)26(34)31(17-28-24)16-22(33)7-5-20-4-3-19(15-27)13-25(20)35-2/h3-4,6,8,13-14,17H,5,7,9-12,16H2,1-2H3
InChIKeyUQDYSCWMONDNIK-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.15
Rot. Bonds7

About 4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile

4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile (PubChem CID 161162995) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile
PubChem CID161162995
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1CCC(=O)Cn1cnc2ccc(N3CCN(C(C)=O)CC3)cc2c1=O
InChIInChI=1S/C26H27N5O4/c1-18(32)29-9-11-30(12-10-29)21-6-8-24-23(14-21)26(34)31(17-28-24)16-22(33)7-5-20-4-3-19(15-27)13-25(20)35-2/h3-4,6,8,13-14,17H,5,7,9-12,16H2,1-2H3
InChIKeyUQDYSCWMONDNIK-UHFFFAOYSA-N
XLogP2.15
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile?
The IUPAC name of 4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile (CID 161162995) is 4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1CCC(=O)Cn1cnc2ccc(N3CCN(C(C)=O)CC3)cc2c1=O.
What is the InChIKey of 4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile?
The InChIKey is UQDYSCWMONDNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-18(32)29-9-11-30(12-10-29)21-6-8-24-23(14-21)26(34)31(17-28-24)16-22(33)7-5-20-4-3-19(15-27)13-25(20)35-2/h3-4,6,8,13-14,17H,5,7,9-12,16H2,1-2H3.
What are the key properties of 4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile?
4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile has a molecular weight of 473.53 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile is sourced from PubChem (CID 161162995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).