(1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine

C21H33NO2 — CID 142351095

IUPAC(1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine
SMILESCC(C)OCOc1ccc2c(c1)[C@@]1(C)CCCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C21H33NO2/c1-15(2)23-14-24-18-10-9-16-12-17-8-6-4-5-7-11-21(3,20(17)22)19(16)13-18/h9-10,13,15,17,20H,4-8,11-12,14,22H2,1-3H3/t17-,20-,21+/m0/s1
InChIKeySVGQREAGDLFGTH-DZFGPLHGSA-N
MW331.50 g/mol
LogP4.56
Rot. Bonds4

About (1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine

(1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine (PubChem CID 142351095) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine.

Molecular Properties

Compound Name(1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine
PubChem CID142351095
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine
SMILESCC(C)OCOc1ccc2c(c1)[C@@]1(C)CCCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C21H33NO2/c1-15(2)23-14-24-18-10-9-16-12-17-8-6-4-5-7-11-21(3,20(17)22)19(16)13-18/h9-10,13,15,17,20H,4-8,11-12,14,22H2,1-3H3/t17-,20-,21+/m0/s1
InChIKeySVGQREAGDLFGTH-DZFGPLHGSA-N
XLogP4.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine?
The IUPAC name of (1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine (CID 142351095) is (1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine.
What is the SMILES notation for (1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine?
The canonical SMILES for (1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine is CC(C)OCOc1ccc2c(c1)[C@@]1(C)CCCCCC[C@@H](C2)[C@@H]1N.
What is the InChIKey of (1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine?
The InChIKey is SVGQREAGDLFGTH-DZFGPLHGSA-N. The full InChI is InChI=1S/C21H33NO2/c1-15(2)23-14-24-18-10-9-16-12-17-8-6-4-5-7-11-21(3,20(17)22)19(16)13-18/h9-10,13,15,17,20H,4-8,11-12,14,22H2,1-3H3/t17-,20-,21+/m0/s1.
What are the key properties of (1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine?
(1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine has a molecular weight of 331.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine is sourced from PubChem (CID 142351095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).