(1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide

C22H34N2O — CID 24866605

IUPAC(1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
SMILESC=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)NCCN)CCC[C@@]4(C)C2=CC[C@@H]1C3
InChIInChI=1S/C22H34N2O/c1-15-13-22-10-7-17-20(2,18(22)6-5-16(15)14-22)8-4-9-21(17,3)19(25)24-12-11-23/h6,16-17H,1,4-5,7-14,23H2,2-3H3,(H,24,25)/t16-,17+,20-,21-,22-/m1/s1
InChIKeyMZYGFIQGKSACEB-MPMRWZLSSA-N
MW342.53 g/mol
LogP3.95
Rot. Bonds3

About (1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide

(1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide (PubChem CID 24866605) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is (1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide.

Molecular Properties

Compound Name(1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
PubChem CID24866605
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name(1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
SMILESC=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)NCCN)CCC[C@@]4(C)C2=CC[C@@H]1C3
InChIInChI=1S/C22H34N2O/c1-15-13-22-10-7-17-20(2,18(22)6-5-16(15)14-22)8-4-9-21(17,3)19(25)24-12-11-23/h6,16-17H,1,4-5,7-14,23H2,2-3H3,(H,24,25)/t16-,17+,20-,21-,22-/m1/s1
InChIKeyMZYGFIQGKSACEB-MPMRWZLSSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide?
The IUPAC name of (1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide (CID 24866605) is (1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide.
What is the SMILES notation for (1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide?
The canonical SMILES for (1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide is C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)NCCN)CCC[C@@]4(C)C2=CC[C@@H]1C3.
What is the InChIKey of (1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide?
The InChIKey is MZYGFIQGKSACEB-MPMRWZLSSA-N. The full InChI is InChI=1S/C22H34N2O/c1-15-13-22-10-7-17-20(2,18(22)6-5-16(15)14-22)8-4-9-21(17,3)19(25)24-12-11-23/h6,16-17H,1,4-5,7-14,23H2,2-3H3,(H,24,25)/t16-,17+,20-,21-,22-/m1/s1.
What are the key properties of (1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide?
(1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide has a molecular weight of 342.53 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9R,13R)-N-(2-aminoethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide is sourced from PubChem (CID 24866605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).