2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one

C29H41N5O2 — CID 149219072

IUPAC2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one
SMILESCCC[C@@H](c1nc2cc(O[C@H](CCNC)c3ccccc3)ccc2c(=O)n1C)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C29H41N5O2/c1-6-10-26(34-18-20(2)31-21(3)19-34)28-32-25-17-23(13-14-24(25)29(35)33(28)5)36-27(15-16-30-4)22-11-8-7-9-12-22/h7-9,11-14,17,20-21,26-27,30-31H,6,10,15-16,18-19H2,1-5H3/t20-,21+,26-,27+/m0/s1
InChIKeyXIBQMQDATWQUCG-ITCWORFJSA-N
MW491.68 g/mol
LogP4.19
Rot. Bonds10

About 2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one

2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one (PubChem CID 149219072) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one
PubChem CID149219072
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC Name2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one
SMILESCCC[C@@H](c1nc2cc(O[C@H](CCNC)c3ccccc3)ccc2c(=O)n1C)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C29H41N5O2/c1-6-10-26(34-18-20(2)31-21(3)19-34)28-32-25-17-23(13-14-24(25)29(35)33(28)5)36-27(15-16-30-4)22-11-8-7-9-12-22/h7-9,11-14,17,20-21,26-27,30-31H,6,10,15-16,18-19H2,1-5H3/t20-,21+,26-,27+/m0/s1
InChIKeyXIBQMQDATWQUCG-ITCWORFJSA-N
XLogP4.19
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one with MolForge

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Related Compounds

2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
CID 148933490
2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one
CID 163745445
2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridine
CID 146328470
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 151933583
2-[1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42714673
2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one
CID 166046827
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42714662
6-fluoro-3-methyl-2-[(1R)-1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 156721306
ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine
CID 142508756
1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 146328290
4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione
CID 142567029

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one (CID 149219072) is 2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one is CCC[C@@H](c1nc2cc(O[C@H](CCNC)c3ccccc3)ccc2c(=O)n1C)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one?
The InChIKey is XIBQMQDATWQUCG-ITCWORFJSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-6-10-26(34-18-20(2)31-21(3)19-34)28-32-25-17-23(13-14-24(25)29(35)33(28)5)36-27(15-16-30-4)22-11-8-7-9-12-22/h7-9,11-14,17,20-21,26-27,30-31H,6,10,15-16,18-19H2,1-5H3/t20-,21+,26-,27+/m0/s1.
What are the key properties of 2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one?
2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one has a molecular weight of 491.68 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one is sourced from PubChem (CID 149219072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).