(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one

C23H30N2O — CID 58802157

IUPAC(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(N4CCCC4)=CC[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H30N2O/c1-21(2)18-9-11-22(3)10-8-16(25-12-6-7-13-25)14-19(22)23(18,4)15-17(24-5)20(21)26/h8,14-15,18H,6-7,9-13H2,1-4H3/t18-,22+,23-/m0/s1
InChIKeyKAZXOYAVFINGPR-NMNUPHIUSA-N
MW350.51 g/mol
LogP5.13
Rot. Bonds1

About (4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one

(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one (PubChem CID 58802157) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is (4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one
PubChem CID58802157
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(N4CCCC4)=CC[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H30N2O/c1-21(2)18-9-11-22(3)10-8-16(25-12-6-7-13-25)14-19(22)23(18,4)15-17(24-5)20(21)26/h8,14-15,18H,6-7,9-13H2,1-4H3/t18-,22+,23-/m0/s1
InChIKeyKAZXOYAVFINGPR-NMNUPHIUSA-N
XLogP5.13
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one?
The IUPAC name of (4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one (CID 58802157) is (4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one.
What is the SMILES notation for (4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one?
The canonical SMILES for (4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one is [C-]#[N+]C1=C[C@]2(C)C3=CC(N4CCCC4)=CC[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one?
The InChIKey is KAZXOYAVFINGPR-NMNUPHIUSA-N. The full InChI is InChI=1S/C23H30N2O/c1-21(2)18-9-11-22(3)10-8-16(25-12-6-7-13-25)14-19(22)23(18,4)15-17(24-5)20(21)26/h8,14-15,18H,6-7,9-13H2,1-4H3/t18-,22+,23-/m0/s1.
What are the key properties of (4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one?
(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one has a molecular weight of 350.51 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-6-pyrrolidin-1-yl-8,9,10,10a-tetrahydrophenanthren-2-one is sourced from PubChem (CID 58802157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).