N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine

C29H33NO3 — CID 4637627

IUPACN-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1ccc(CN(C)CCC=C2c3ccccc3CCc3ccccc32)c(OC)c1OC
InChIInChI=1S/C29H33NO3/c1-30(20-23-17-18-27(31-2)29(33-4)28(23)32-3)19-9-14-26-24-12-7-5-10-21(24)15-16-22-11-6-8-13-25(22)26/h5-8,10-14,17-18H,9,15-16,19-20H2,1-4H3
InChIKeyLZIASYWFRDSCIF-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.76
Rot. Bonds8

About N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine

N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine (PubChem CID 4637627) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
PubChem CID4637627
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC NameN-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1ccc(CN(C)CCC=C2c3ccccc3CCc3ccccc32)c(OC)c1OC
InChIInChI=1S/C29H33NO3/c1-30(20-23-17-18-27(31-2)29(33-4)28(23)32-3)19-9-14-26-24-12-7-5-10-21(24)15-16-22-11-6-8-13-25(22)26/h5-8,10-14,17-18H,9,15-16,19-20H2,1-4H3
InChIKeyLZIASYWFRDSCIF-UHFFFAOYSA-N
XLogP5.76
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine (CID 4637627) is N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine is COc1ccc(CN(C)CCC=C2c3ccccc3CCc3ccccc32)c(OC)c1OC.
What is the InChIKey of N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The InChIKey is LZIASYWFRDSCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-30(20-23-17-18-27(31-2)29(33-4)28(23)32-3)19-9-14-26-24-12-7-5-10-21(24)15-16-22-11-6-8-13-25(22)26/h5-8,10-14,17-18H,9,15-16,19-20H2,1-4H3.
What are the key properties of N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine has a molecular weight of 443.59 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 4637627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).