2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one

C37H46N6O4S2 — CID 99669402

IUPAC2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2CCCn2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccccc3c2=O)C1
InChIInChI=1S/C37H46N6O4S2/c1-24-16-25(2)19-40(18-24)32(44)22-48-36-38-30-12-7-5-10-28(30)34(46)42(36)14-9-15-43-35(47)29-11-6-8-13-31(29)39-37(43)49-23-33(45)41-20-26(3)17-27(4)21-41/h5-8,10-13,24-27H,9,14-23H2,1-4H3/t24-,25-,26-,27+/m0/s1
InChIKeyXUAGTSLRCJNDLK-YIPNQBBMSA-N
MW702.95 g/mol
LogP5.39
Rot. Bonds10

About 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one

2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one (PubChem CID 99669402) has the molecular formula C37H46N6O4S2 and a molecular weight of 702.95 g/mol. Its IUPAC name is 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
PubChem CID99669402
Molecular FormulaC37H46N6O4S2
Molecular Weight702.95 g/mol
Exact Mass702.30
IUPAC Name2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2CCCn2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccccc3c2=O)C1
InChIInChI=1S/C37H46N6O4S2/c1-24-16-25(2)19-40(18-24)32(44)22-48-36-38-30-12-7-5-10-28(30)34(46)42(36)14-9-15-43-35(47)29-11-6-8-13-31(29)39-37(43)49-23-33(45)41-20-26(3)17-27(4)21-41/h5-8,10-13,24-27H,9,14-23H2,1-4H3/t24-,25-,26-,27+/m0/s1
InChIKeyXUAGTSLRCJNDLK-YIPNQBBMSA-N
XLogP5.39
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.95
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7455931
3-(3-methoxypropyl)-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7116539
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41124096
3-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7421358
3-(3-methylbutyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 16517277
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 25487362

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one?
The IUPAC name of 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one (CID 99669402) is 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one?
The canonical SMILES for 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one is C[C@@H]1C[C@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2CCCn2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccccc3c2=O)C1.
What is the InChIKey of 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one?
The InChIKey is XUAGTSLRCJNDLK-YIPNQBBMSA-N. The full InChI is InChI=1S/C37H46N6O4S2/c1-24-16-25(2)19-40(18-24)32(44)22-48-36-38-30-12-7-5-10-28(30)34(46)42(36)14-9-15-43-35(47)29-11-6-8-13-31(29)39-37(43)49-23-33(45)41-20-26(3)17-27(4)21-41/h5-8,10-13,24-27H,9,14-23H2,1-4H3/t24-,25-,26-,27+/m0/s1.
What are the key properties of 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one?
2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one has a molecular weight of 702.95 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 99669402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).