1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine

C27H34N2O3 — CID 140505085

IUPAC1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(C)=NOCC(C)C)c1
InChIInChI=1S/C27H34N2O3/c1-17(2)16-32-29-18(3)19-9-8-10-20(13-19)27-23-15-26(31-5)25(30-4)14-22(23)21-11-6-7-12-24(21)28-27/h8-10,13-15,17,21,24H,6-7,11-12,16H2,1-5H3/t21-,24-/m1/s1
InChIKeyQTCAZWCRONJAQN-ZJSXRUAMSA-N
MW434.58 g/mol
LogP5.98
Rot. Bonds7

About 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine

1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine (PubChem CID 140505085) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine.

Molecular Properties

Compound Name1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine
PubChem CID140505085
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(C)=NOCC(C)C)c1
InChIInChI=1S/C27H34N2O3/c1-17(2)16-32-29-18(3)19-9-8-10-20(13-19)27-23-15-26(31-5)25(30-4)14-22(23)21-11-6-7-12-24(21)28-27/h8-10,13-15,17,21,24H,6-7,11-12,16H2,1-5H3/t21-,24-/m1/s1
InChIKeyQTCAZWCRONJAQN-ZJSXRUAMSA-N
XLogP5.98
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine?
The IUPAC name of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine (CID 140505085) is 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine.
What is the SMILES notation for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine?
The canonical SMILES for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine is COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(C)=NOCC(C)C)c1.
What is the InChIKey of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine?
The InChIKey is QTCAZWCRONJAQN-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-17(2)16-32-29-18(3)19-9-8-10-20(13-19)27-23-15-26(31-5)25(30-4)14-22(23)21-11-6-7-12-24(21)28-27/h8-10,13-15,17,21,24H,6-7,11-12,16H2,1-5H3/t21-,24-/m1/s1.
What are the key properties of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine?
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine has a molecular weight of 434.58 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine is sourced from PubChem (CID 140505085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).