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

C24H25N3O2 — CID 70671829

IUPAC(4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
SMILESCN(C)CC#C[C@]12C=C(C#N)C(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C24H25N3O2/c1-22(2)19-7-9-24(8-6-10-27(4)5)13-16(14-25)18(28)11-20(24)23(19,3)12-17(15-26)21(22)29/h11-13,19H,7,9-10H2,1-5H3/t19-,23-,24-/m0/s1
InChIKeyMYQJDNPALQPVSJ-IGKWTDBASA-N
MW387.48 g/mol
LogP2.97
Rot. Bonds1

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

(4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile (PubChem CID 70671829) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile.

Molecular Properties

Compound Name(4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
PubChem CID70671829
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
SMILESCN(C)CC#C[C@]12C=C(C#N)C(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C24H25N3O2/c1-22(2)19-7-9-24(8-6-10-27(4)5)13-16(14-25)18(28)11-20(24)23(19,3)12-17(15-26)21(22)29/h11-13,19H,7,9-10H2,1-5H3/t19-,23-,24-/m0/s1
InChIKeyMYQJDNPALQPVSJ-IGKWTDBASA-N
XLogP2.97
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The IUPAC name of (4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile (CID 70671829) is (4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile.
What is the SMILES notation for (4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The canonical SMILES for (4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile is CN(C)CC#C[C@]12C=C(C#N)C(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The InChIKey is MYQJDNPALQPVSJ-IGKWTDBASA-N. The full InChI is InChI=1S/C24H25N3O2/c1-22(2)19-7-9-24(8-6-10-27(4)5)13-16(14-25)18(28)11-20(24)23(19,3)12-17(15-26)21(22)29/h11-13,19H,7,9-10H2,1-5H3/t19-,23-,24-/m0/s1.
What are the key properties of (4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
(4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile has a molecular weight of 387.48 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile is sourced from PubChem (CID 70671829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).