3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one

C28H32N4O4 — CID 4975228

IUPAC3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one
SMILESO=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H32N4O4/c33-27(31-13-11-30(12-14-31)16-21-7-10-25-26(15-21)36-19-35-25)22-8-5-20(6-9-22)17-32-18-29-24-4-2-1-3-23(24)28(32)34/h1-4,7,10,15,18,20,22H,5-6,8-9,11-14,16-17,19H2
InChIKeyRVRYBMKSLZBNPY-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.28
Rot. Bonds5

About 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one (PubChem CID 4975228) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one
PubChem CID4975228
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one
SMILESO=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H32N4O4/c33-27(31-13-11-30(12-14-31)16-21-7-10-25-26(15-21)36-19-35-25)22-8-5-20(6-9-22)17-32-18-29-24-4-2-1-3-23(24)28(32)34/h1-4,7,10,15,18,20,22H,5-6,8-9,11-14,16-17,19H2
InChIKeyRVRYBMKSLZBNPY-UHFFFAOYSA-N
XLogP3.28
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 30510117
(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
CID 28955608
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 2079949
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,2,3-benzotriazin-4-one
CID 4595626
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-4-methylpyrido[2,3-b]pyrazin-3-one
CID 50781610
3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 29034203
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 56716362

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one?
The IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one (CID 4975228) is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one is O=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one?
The InChIKey is RVRYBMKSLZBNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c33-27(31-13-11-30(12-14-31)16-21-7-10-25-26(15-21)36-19-35-25)22-8-5-20(6-9-22)17-32-18-29-24-4-2-1-3-23(24)28(32)34/h1-4,7,10,15,18,20,22H,5-6,8-9,11-14,16-17,19H2.
What are the key properties of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one?
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one has a molecular weight of 488.59 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one is sourced from PubChem (CID 4975228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).