9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen

C30H46N2O — CID 142583967

IUPAC9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen
SMILESC=C(C)OC(=C)C1=CCC2(C)C=CCC(N/C(=C/C)C3(C)CCN(CC(C)C)CC3)=CC2=C1.[H][H]
InChIInChI=1S/C30H44N2O.H2/c1-9-28(30(8)15-17-32(18-16-30)21-22(2)3)31-27-11-10-13-29(7)14-12-25(19-26(29)20-27)24(6)33-23(4)5;/h9-10,12-13,19-20,22,31H,4,6,11,14-18,21H2,1-3,5,7-8H3;1H/b28-9+;
InChIKeyLVWYYLDLWYBOAV-HEMFYBCTSA-N
MW450.71 g/mol
LogP7.65
Rot. Bonds8

About 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen

9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen (PubChem CID 142583967) has the molecular formula C30H46N2O and a molecular weight of 450.71 g/mol. Its IUPAC name is 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen.

Molecular Properties

Compound Name9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen
PubChem CID142583967
Molecular FormulaC30H46N2O
Molecular Weight450.71 g/mol
Exact Mass450.36
IUPAC Name9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen
SMILESC=C(C)OC(=C)C1=CCC2(C)C=CCC(N/C(=C/C)C3(C)CCN(CC(C)C)CC3)=CC2=C1.[H][H]
InChIInChI=1S/C30H44N2O.H2/c1-9-28(30(8)15-17-32(18-16-30)21-22(2)3)31-27-11-10-13-29(7)14-12-25(19-26(29)20-27)24(6)33-23(4)5;/h9-10,12-13,19-20,22,31H,4,6,11,14-18,21H2,1-3,5,7-8H3;1H/b28-9+;
InChIKeyLVWYYLDLWYBOAV-HEMFYBCTSA-N
XLogP7.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine
CID 142583968
2-[(4-Methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane
CID 143012993

Frequently Asked Questions

What is the IUPAC name of 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen?
The IUPAC name of 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen (CID 142583967) is 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen.
What is the SMILES notation for 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen?
The canonical SMILES for 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen is C=C(C)OC(=C)C1=CCC2(C)C=CCC(N/C(=C/C)C3(C)CCN(CC(C)C)CC3)=CC2=C1.[H][H].
What is the InChIKey of 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen?
The InChIKey is LVWYYLDLWYBOAV-HEMFYBCTSA-N. The full InChI is InChI=1S/C30H44N2O.H2/c1-9-28(30(8)15-17-32(18-16-30)21-22(2)3)31-27-11-10-13-29(7)14-12-25(19-26(29)20-27)24(6)33-23(4)5;/h9-10,12-13,19-20,22,31H,4,6,11,14-18,21H2,1-3,5,7-8H3;1H/b28-9+;.
What are the key properties of 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen?
9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen has a molecular weight of 450.71 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-methyl-N-[(E)-1-[4-methyl-1-(2-methylpropyl)piperidin-4-yl]prop-1-enyl]-3-(1-prop-1-en-2-yloxyethenyl)-1,7-dihydrobenzo[7]annulen-6-amine;molecular hydrogen is sourced from PubChem (CID 142583967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).