1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

C24H24N2O2 — CID 24951549

IUPAC1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)C3=CC(=O)CCC3(C#Cc3ccc[nH]3)CCC12
InChIInChI=1S/C24H24N2O2/c1-22(2)19-8-11-24(9-6-17-5-4-12-26-17)10-7-18(27)13-20(24)23(19,3)14-16(15-25)21(22)28/h4-5,12-14,19,26H,7-8,10-11H2,1-3H3
InChIKeyVXVVDSMVCKPCPM-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.12
Rot. Bonds

About 1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (PubChem CID 24951549) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
PubChem CID24951549
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)C3=CC(=O)CCC3(C#Cc3ccc[nH]3)CCC12
InChIInChI=1S/C24H24N2O2/c1-22(2)19-8-11-24(9-6-17-5-4-12-26-17)10-7-18(27)13-20(24)23(19,3)14-16(15-25)21(22)28/h4-5,12-14,19,26H,7-8,10-11H2,1-3H3
InChIKeyVXVVDSMVCKPCPM-UHFFFAOYSA-N
XLogP4.12
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The IUPAC name of 1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (CID 24951549) is 1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.
What is the SMILES notation for 1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The canonical SMILES for 1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is CC1(C)C(=O)C(C#N)=CC2(C)C3=CC(=O)CCC3(C#Cc3ccc[nH]3)CCC12.
What is the InChIKey of 1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The InChIKey is VXVVDSMVCKPCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-22(2)19-8-11-24(9-6-17-5-4-12-26-17)10-7-18(27)13-20(24)23(19,3)14-16(15-25)21(22)28/h4-5,12-14,19,26H,7-8,10-11H2,1-3H3.
What are the key properties of 1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile has a molecular weight of 372.47 g/mol, XLogP of 4.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is sourced from PubChem (CID 24951549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).