ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C31H44N4O — CID 142378367

IUPACethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC.CC.CC.CC1C(=O)C(C#N)=CC2c3nc(C4CCNCC4)nc(-c4ccccc4)c3CCC12
InChIInChI=1S/C25H26N4O.3C2H6/c1-15-19-7-8-20-22(16-5-3-2-4-6-16)28-25(17-9-11-27-12-10-17)29-23(20)21(19)13-18(14-26)24(15)30;3*1-2/h2-6,13,15,17,19,21,27H,7-12H2,1H3;3*1-2H3
InChIKeyPDZLHIXEXUPDKX-UHFFFAOYSA-N
MW488.72 g/mol
LogP7.00
Rot. Bonds2

About ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 142378367) has the molecular formula C31H44N4O and a molecular weight of 488.72 g/mol. Its IUPAC name is ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Nameethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID142378367
Molecular FormulaC31H44N4O
Molecular Weight488.72 g/mol
Exact Mass488.35
IUPAC Nameethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC.CC.CC.CC1C(=O)C(C#N)=CC2c3nc(C4CCNCC4)nc(-c4ccccc4)c3CCC12
InChIInChI=1S/C25H26N4O.3C2H6/c1-15-19-7-8-20-22(16-5-3-2-4-6-16)28-25(17-9-11-27-12-10-17)29-23(20)21(19)13-18(14-26)24(15)30;3*1-2/h2-6,13,15,17,19,21,27H,7-12H2,1H3;3*1-2H3
InChIKeyPDZLHIXEXUPDKX-UHFFFAOYSA-N
XLogP7.00
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 142378367) is ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is CC.CC.CC.CC1C(=O)C(C#N)=CC2c3nc(C4CCNCC4)nc(-c4ccccc4)c3CCC12.
What is the InChIKey of ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is PDZLHIXEXUPDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O.3C2H6/c1-15-19-7-8-20-22(16-5-3-2-4-6-16)28-25(17-9-11-27-12-10-17)29-23(20)21(19)13-18(14-26)24(15)30;3*1-2/h2-6,13,15,17,19,21,27H,7-12H2,1H3;3*1-2H3.
What are the key properties of ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 488.72 g/mol, XLogP of 7.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).