5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one

C27H34N4O — CID 175951503

IUPAC5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one
SMILES[2H]C1([2H])N(CC#Cc2cccc3nc(C)[nH]c(=O)c23)C([2H])([2H])C([2H])([2H])N(CC23CC4CC(CC(C4)C2)C3)C1([2H])[2H]
InChIInChI=1S/C27H34N4O/c1-19-28-24-6-2-4-23(25(24)26(32)29-19)5-3-7-30-8-10-31(11-9-30)18-27-15-20-12-21(16-27)14-22(13-20)17-27/h2,4,6,20-22H,7-18H2,1H3,(H,28,29,32)/i8D2,9D2,10D2,11D2
InChIKeySZBHBPPFNVGHEM-JNJBWJDISA-N
MW438.64 g/mol
LogP3.42
Rot. Bonds3

About 5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one

5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one (PubChem CID 175951503) has the molecular formula C27H34N4O and a molecular weight of 438.64 g/mol. Its IUPAC name is 5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one
PubChem CID175951503
Molecular FormulaC27H34N4O
Molecular Weight438.64 g/mol
Exact Mass438.32
IUPAC Name5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one
SMILES[2H]C1([2H])N(CC#Cc2cccc3nc(C)[nH]c(=O)c23)C([2H])([2H])C([2H])([2H])N(CC23CC4CC(CC(C4)C2)C3)C1([2H])[2H]
InChIInChI=1S/C27H34N4O/c1-19-28-24-6-2-4-23(25(24)26(32)29-19)5-3-7-30-8-10-31(11-9-30)18-27-15-20-12-21(16-27)14-22(13-20)17-27/h2,4,6,20-22H,7-18H2,1H3,(H,28,29,32)/i8D2,9D2,10D2,11D2
InChIKeySZBHBPPFNVGHEM-JNJBWJDISA-N
XLogP3.42
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one (CID 175951503) is 5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one is [2H]C1([2H])N(CC#Cc2cccc3nc(C)[nH]c(=O)c23)C([2H])([2H])C([2H])([2H])N(CC23CC4CC(CC(C4)C2)C3)C1([2H])[2H].
What is the InChIKey of 5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one?
The InChIKey is SZBHBPPFNVGHEM-JNJBWJDISA-N. The full InChI is InChI=1S/C27H34N4O/c1-19-28-24-6-2-4-23(25(24)26(32)29-19)5-3-7-30-8-10-31(11-9-30)18-27-15-20-12-21(16-27)14-22(13-20)17-27/h2,4,6,20-22H,7-18H2,1H3,(H,28,29,32)/i8D2,9D2,10D2,11D2.
What are the key properties of 5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one?
5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 438.64 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 175951503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).