(3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine

C25H27NO — CID 89137494

IUPAC(3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine
SMILESC=CCN1Cc2c(c3cc(OC)c(C)cc3c3cc(C)ccc23)C[C@H]1C=C
InChIInChI=1S/C25H27NO/c1-6-10-26-15-24-19-9-8-16(3)11-20(19)21-12-17(4)25(27-5)14-23(21)22(24)13-18(26)7-2/h6-9,11-12,14,18H,1-2,10,13,15H2,3-5H3/t18-/m1/s1
InChIKeyODPNERYJODLUFD-GOSISDBHSA-N
MW357.50 g/mol
LogP5.72
Rot. Bonds4

About (3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine

(3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine (PubChem CID 89137494) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is (3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine.

Molecular Properties

Compound Name(3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine
PubChem CID89137494
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC Name(3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine
SMILESC=CCN1Cc2c(c3cc(OC)c(C)cc3c3cc(C)ccc23)C[C@H]1C=C
InChIInChI=1S/C25H27NO/c1-6-10-26-15-24-19-9-8-16(3)11-20(19)21-12-17(4)25(27-5)14-23(21)22(24)13-18(26)7-2/h6-9,11-12,14,18H,1-2,10,13,15H2,3-5H3/t18-/m1/s1
InChIKeyODPNERYJODLUFD-GOSISDBHSA-N
XLogP5.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine?
The IUPAC name of (3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine (CID 89137494) is (3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine.
What is the SMILES notation for (3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine?
The canonical SMILES for (3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine is C=CCN1Cc2c(c3cc(OC)c(C)cc3c3cc(C)ccc23)C[C@H]1C=C.
What is the InChIKey of (3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine?
The InChIKey is ODPNERYJODLUFD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27NO/c1-6-10-26-15-24-19-9-8-16(3)11-20(19)21-12-17(4)25(27-5)14-23(21)22(24)13-18(26)7-2/h6-9,11-12,14,18H,1-2,10,13,15H2,3-5H3/t18-/m1/s1.
What are the key properties of (3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine?
(3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine has a molecular weight of 357.50 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethenyl-6-methoxy-7,10-dimethyl-2-prop-2-enyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine is sourced from PubChem (CID 89137494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).