(4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

C24H25N3O2 — CID 59301093

IUPAC(4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#CCN(C)C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H25N3O2/c1-22(2)19-8-10-24(9-7-11-27(5)6)13-16(15-25)18(28)12-20(24)23(19,3)14-17(26-4)21(22)29/h12-14,19H,8,10-11H2,1-3,5-6H3/t19-,23-,24-/m0/s1
InChIKeyKUELFLUNCTWJQW-IGKWTDBASA-N
MW387.48 g/mol
LogP3.33
Rot. Bonds1

About (4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

(4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (PubChem CID 59301093) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
PubChem CID59301093
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#CCN(C)C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H25N3O2/c1-22(2)19-8-10-24(9-7-11-27(5)6)13-16(15-25)18(28)12-20(24)23(19,3)14-17(26-4)21(22)29/h12-14,19H,8,10-11H2,1-3,5-6H3/t19-,23-,24-/m0/s1
InChIKeyKUELFLUNCTWJQW-IGKWTDBASA-N
XLogP3.33
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
The IUPAC name of (4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (CID 59301093) is (4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.
What is the SMILES notation for (4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
The canonical SMILES for (4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#CCN(C)C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
The InChIKey is KUELFLUNCTWJQW-IGKWTDBASA-N. The full InChI is InChI=1S/C24H25N3O2/c1-22(2)19-8-10-24(9-7-11-27(5)6)13-16(15-25)18(28)12-20(24)23(19,3)14-17(26-4)21(22)29/h12-14,19H,8,10-11H2,1-3,5-6H3/t19-,23-,24-/m0/s1.
What are the key properties of (4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
(4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile has a molecular weight of 387.48 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is sourced from PubChem (CID 59301093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).