2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one

C23H30N4O2 — CID 147256078

IUPAC2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESCCCC(c1nc2ccccc2c(=O)n1Cc1ccco1)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C23H30N4O2/c1-4-8-21(26-13-16(2)24-17(3)14-26)22-25-20-11-6-5-10-19(20)23(28)27(22)15-18-9-7-12-29-18/h5-7,9-12,16-17,21,24H,4,8,13-15H2,1-3H3/t16-,17+,21?
InChIKeyCNQJVALWKNMSMU-QRTHJKPMSA-N
MW394.52 g/mol
LogP3.56
Rot. Bonds6

About 2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one

2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one (PubChem CID 147256078) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one
PubChem CID147256078
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESCCCC(c1nc2ccccc2c(=O)n1Cc1ccco1)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C23H30N4O2/c1-4-8-21(26-13-16(2)24-17(3)14-26)22-25-20-11-6-5-10-19(20)23(28)27(22)15-18-9-7-12-29-18/h5-7,9-12,16-17,21,24H,4,8,13-15H2,1-3H3/t16-,17+,21?
InChIKeyCNQJVALWKNMSMU-QRTHJKPMSA-N
XLogP3.56
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one with MolForge

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Related Compounds

4(3H)-Quinazolinone, 3-furfuryl-2-methyl-
CID 64027
3-(2-ethoxyphenyl)-2-(1-piperazinylmethyl)-4(3H)-quinazolinone
CID 11559627
2-Imino-8-methyl-10-oxo-1-phenethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (furan-2-ylmethyl)-amide
CID 647145
3-(2-Furanylmethyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 2928530
2-amino-N-(furan-2-ylmethyl)benzamide
CID 841269
N-Benzyl-1-(2-furylmethyl)-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 661575
1-Furan-2-ylmethyl-2-imino-8-methyl-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid phenethyl-amide
CID 1077343
2-Furan-2-yl-3-phenethyl-3H-quinazolin-4-one
CID 683379
3-[1-{2-[(2-cyclohex-1-en-1-ylethyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-(2-furylmethyl)propanamide
CID 3242228
N-[2-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 829463
N-cyclopropyl-2-[[2-[furan-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 9204530
(2E)-3-(2-furyl)-N-(11-oxo-6,8,9,11-tetrahydro-7H-pyrido[2,1-b]quinazolin-2-yl)acrylamide
CID 16193590

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one (CID 147256078) is 2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one is CCCC(c1nc2ccccc2c(=O)n1Cc1ccco1)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The InChIKey is CNQJVALWKNMSMU-QRTHJKPMSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-4-8-21(26-13-16(2)24-17(3)14-26)22-25-20-11-6-5-10-19(20)23(28)27(22)15-18-9-7-12-29-18/h5-7,9-12,16-17,21,24H,4,8,13-15H2,1-3H3/t16-,17+,21?.
What are the key properties of 2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one has a molecular weight of 394.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-(furan-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 147256078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).