6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

C29H36N6O3S — CID 75189627

IUPAC6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C(c1ccc(CN2C(=O)C3CC(N4CCOCC4)CCC3NC2=S)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C29H36N6O3S/c36-27(34-13-11-33(12-14-34)26-3-1-2-10-30-26)22-6-4-21(5-7-22)20-35-28(37)24-19-23(32-15-17-38-18-16-32)8-9-25(24)31-29(35)39/h1-7,10,23-25H,8-9,11-20H2,(H,31,39)
InChIKeyMQEAJHWLCBSIJM-UHFFFAOYSA-N
MW548.71 g/mol
LogP2.13
Rot. Bonds5

About 6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (PubChem CID 75189627) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
PubChem CID75189627
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C(c1ccc(CN2C(=O)C3CC(N4CCOCC4)CCC3NC2=S)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C29H36N6O3S/c36-27(34-13-11-33(12-14-34)26-3-1-2-10-30-26)22-6-4-21(5-7-22)20-35-28(37)24-19-23(32-15-17-38-18-16-32)8-9-25(24)31-29(35)39/h1-7,10,23-25H,8-9,11-20H2,(H,31,39)
InChIKeyMQEAJHWLCBSIJM-UHFFFAOYSA-N
XLogP2.13
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78418327
(5R)-3-benzyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 124861250
6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78356639
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78314840
3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6619096
3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3384637
(4-butylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17217519
[2-(morpholine-4-carbonyl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109133323
[4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 131913034
[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109154014
1-[[5-(4-pyridin-2-ylpiperazine-1-carbonyl)furan-2-yl]methyl]pyridin-2-one
CID 134024324
[6-(oxolan-3-yloxy)-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 91815187

Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The IUPAC name of 6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (CID 75189627) is 6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The canonical SMILES for 6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is O=C(c1ccc(CN2C(=O)C3CC(N4CCOCC4)CCC3NC2=S)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The InChIKey is MQEAJHWLCBSIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c36-27(34-13-11-33(12-14-34)26-3-1-2-10-30-26)22-6-4-21(5-7-22)20-35-28(37)24-19-23(32-15-17-38-18-16-32)8-9-25(24)31-29(35)39/h1-7,10,23-25H,8-9,11-20H2,(H,31,39).
What are the key properties of 6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one has a molecular weight of 548.71 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is sourced from PubChem (CID 75189627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).