3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione

C27H32N4O4 — CID 22588198

IUPAC3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccccc1N1CCN(C(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1
InChIInChI=1S/C27H32N4O4/c1-35-24-9-5-4-8-23(24)29-14-16-30(17-15-29)25(32)20-12-10-19(11-13-20)18-31-26(33)21-6-2-3-7-22(21)28-27(31)34/h2-9,19-20H,10-18H2,1H3,(H,28,34)
InChIKeyILJJEYADCHLZMR-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.85
Rot. Bonds5

About 3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione

3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione (PubChem CID 22588198) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione
PubChem CID22588198
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccccc1N1CCN(C(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1
InChIInChI=1S/C27H32N4O4/c1-35-24-9-5-4-8-23(24)29-14-16-30(17-15-29)25(32)20-12-10-19(11-13-20)18-31-26(33)21-6-2-3-7-22(21)28-27(31)34/h2-9,19-20H,10-18H2,1H3,(H,28,34)
InChIKeyILJJEYADCHLZMR-UHFFFAOYSA-N
XLogP2.85
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione (CID 22588198) is 3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione is COc1ccccc1N1CCN(C(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1.
What is the InChIKey of 3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
The InChIKey is ILJJEYADCHLZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-35-24-9-5-4-8-23(24)29-14-16-30(17-15-29)25(32)20-12-10-19(11-13-20)18-31-26(33)21-6-2-3-7-22(21)28-27(31)34/h2-9,19-20H,10-18H2,1H3,(H,28,34).
What are the key properties of 3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione has a molecular weight of 476.58 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 22588198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).