(1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine

C31H39N3O — CID 135228913

IUPAC(1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine
SMILESC=C/C(=C\C=C(/N)NC(=C)C)c1cc2c(cc1OC)C1=CC(=C)C(C(=C)C)=CN1C(C(C)(C)C)C2
InChIInChI=1S/C31H39N3O/c1-11-22(12-13-30(32)33-20(4)5)25-15-23-16-29(31(7,8)9)34-18-26(19(2)3)21(6)14-27(34)24(23)17-28(25)35-10/h11-15,17-18,29,33H,1-2,4,6,16,32H2,3,5,7-10H3/b22-12+,30-13+
InChIKeyRIXXOEVDIWCTGM-NMTMADOYSA-N
MW469.67 g/mol
LogP6.83
Rot. Bonds7

About (1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine

(1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine (PubChem CID 135228913) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is (1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine.

Molecular Properties

Compound Name(1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine
PubChem CID135228913
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC Name(1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine
SMILESC=C/C(=C\C=C(/N)NC(=C)C)c1cc2c(cc1OC)C1=CC(=C)C(C(=C)C)=CN1C(C(C)(C)C)C2
InChIInChI=1S/C31H39N3O/c1-11-22(12-13-30(32)33-20(4)5)25-15-23-16-29(31(7,8)9)34-18-26(19(2)3)21(6)14-27(34)24(23)17-28(25)35-10/h11-15,17-18,29,33H,1-2,4,6,16,32H2,3,5,7-10H3/b22-12+,30-13+
InChIKeyRIXXOEVDIWCTGM-NMTMADOYSA-N
XLogP6.83
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine?
The IUPAC name of (1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine (CID 135228913) is (1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine.
What is the SMILES notation for (1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine?
The canonical SMILES for (1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine is C=C/C(=C\C=C(/N)NC(=C)C)c1cc2c(cc1OC)C1=CC(=C)C(C(=C)C)=CN1C(C(C)(C)C)C2.
What is the InChIKey of (1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine?
The InChIKey is RIXXOEVDIWCTGM-NMTMADOYSA-N. The full InChI is InChI=1S/C31H39N3O/c1-11-22(12-13-30(32)33-20(4)5)25-15-23-16-29(31(7,8)9)34-18-26(19(2)3)21(6)14-27(34)24(23)17-28(25)35-10/h11-15,17-18,29,33H,1-2,4,6,16,32H2,3,5,7-10H3/b22-12+,30-13+.
What are the key properties of (1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine?
(1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine has a molecular weight of 469.67 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine is sourced from PubChem (CID 135228913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).