1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile

C23H32N2O — CID 88770975

IUPAC1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile
SMILESCC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N3CC3C#N)[C@H]2CC1
InChIInChI=1S/C23H32N2O/c1-15(2)16-6-8-19-17(12-16)7-9-20-22(19,3)10-5-11-23(20,4)21(26)25-14-18(25)13-24/h7,12,15,18-20H,5-6,8-11,14H2,1-4H3/t18?,19-,20+,22+,23+,25?/m0/s1
InChIKeyRPATWYJYTGHWCO-WKQONFAJSA-N
MW352.52 g/mol
LogP4.86
Rot. Bonds2

About 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile

1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile (PubChem CID 88770975) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile
PubChem CID88770975
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile
SMILESCC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N3CC3C#N)[C@H]2CC1
InChIInChI=1S/C23H32N2O/c1-15(2)16-6-8-19-17(12-16)7-9-20-22(19,3)10-5-11-23(20,4)21(26)25-14-18(25)13-24/h7,12,15,18-20H,5-6,8-11,14H2,1-4H3/t18?,19-,20+,22+,23+,25?/m0/s1
InChIKeyRPATWYJYTGHWCO-WKQONFAJSA-N
XLogP4.86
TPSA43.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile with MolForge

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Related Compounds

N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 24022897
(1S,4aR,4bS)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 53875610
1-[3-(Cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile
CID 57021134
(1R,4aR)-N,N-diethyl-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxamide
CID 57345064
(1R,4aR,4bR)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 67778036
(1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 70593952
(1R,4aR,4bR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 70593955
(1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 123527721

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile?
The IUPAC name of 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile (CID 88770975) is 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile.
What is the SMILES notation for 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile?
The canonical SMILES for 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile is CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N3CC3C#N)[C@H]2CC1.
What is the InChIKey of 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile?
The InChIKey is RPATWYJYTGHWCO-WKQONFAJSA-N. The full InChI is InChI=1S/C23H32N2O/c1-15(2)16-6-8-19-17(12-16)7-9-20-22(19,3)10-5-11-23(20,4)21(26)25-14-18(25)13-24/h7,12,15,18-20H,5-6,8-11,14H2,1-4H3/t18?,19-,20+,22+,23+,25?/m0/s1.
What are the key properties of 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile?
1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile has a molecular weight of 352.52 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile is sourced from PubChem (CID 88770975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).