[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone

C25H31N5O3 — CID 95111924

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
SMILESO=C([C@@H]1CCc2nc(N3CCCC3)ncc2C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H31N5O3/c31-24(19-4-5-21-20(14-19)15-26-25(27-21)30-7-1-2-8-30)29-11-9-28(10-12-29)16-18-3-6-22-23(13-18)33-17-32-22/h3,6,13,15,19H,1-2,4-5,7-12,14,16-17H2/t19-/m1/s1
InChIKeyKLPZVDFJMHOJCC-LJQANCHMSA-N
MW449.56 g/mol
LogP2.25
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone (PubChem CID 95111924) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
PubChem CID95111924
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
SMILESO=C([C@@H]1CCc2nc(N3CCCC3)ncc2C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H31N5O3/c31-24(19-4-5-21-20(14-19)15-26-25(27-21)30-7-1-2-8-30)29-11-9-28(10-12-29)16-18-3-6-22-23(13-18)33-17-32-22/h3,6,13,15,19H,1-2,4-5,7-12,14,16-17H2/t19-/m1/s1
InChIKeyKLPZVDFJMHOJCC-LJQANCHMSA-N
XLogP2.25
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
CID 28955608
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 7247857
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118732
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-4-methylpyrido[2,3-b]pyrazin-3-one
CID 50781610
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858
2-(4-cyclobutylpiperazin-1-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59670560

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone (CID 95111924) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone is O=C([C@@H]1CCc2nc(N3CCCC3)ncc2C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
The InChIKey is KLPZVDFJMHOJCC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N5O3/c31-24(19-4-5-21-20(14-19)15-26-25(27-21)30-7-1-2-8-30)29-11-9-28(10-12-29)16-18-3-6-22-23(13-18)33-17-32-22/h3,6,13,15,19H,1-2,4-5,7-12,14,16-17H2/t19-/m1/s1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone has a molecular weight of 449.56 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone is sourced from PubChem (CID 95111924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).