(1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide

C24H40N2O — CID 24866608

IUPAC(1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCCCCN)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C24H40N2O/c1-17-15-24-12-9-19-22(2,20(24)8-7-18(17)16-24)10-6-11-23(19,3)21(27)26-14-5-4-13-25/h18-20H,1,4-16,25H2,2-3H3,(H,26,27)/t18-,19+,20+,22-,23-,24-/m1/s1
InChIKeyXAEMYWUNMIHXPL-MYJAMYHXSA-N
MW372.60 g/mol
LogP4.81
Rot. Bonds5

About (1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide

(1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide (PubChem CID 24866608) has the molecular formula C24H40N2O and a molecular weight of 372.60 g/mol. Its IUPAC name is (1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide.

Molecular Properties

Compound Name(1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
PubChem CID24866608
Molecular FormulaC24H40N2O
Molecular Weight372.60 g/mol
Exact Mass372.31
IUPAC Name(1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCCCCN)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C24H40N2O/c1-17-15-24-12-9-19-22(2,20(24)8-7-18(17)16-24)10-6-11-23(19,3)21(27)26-14-5-4-13-25/h18-20H,1,4-16,25H2,2-3H3,(H,26,27)/t18-,19+,20+,22-,23-,24-/m1/s1
InChIKeyXAEMYWUNMIHXPL-MYJAMYHXSA-N
XLogP4.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide with MolForge

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Related Compounds

N-[[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691796
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
(4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 11583655
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 529648
(1S,4S,5R,9S,10R,13R)-9-methyl-14-methylidene-5-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162966857
buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 143402322
1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea
CID 73355069
1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol
CID 123970168
9-methyl-5-(2-methylbut-2-enoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162974198

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
The IUPAC name of (1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide (CID 24866608) is (1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide.
What is the SMILES notation for (1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
The canonical SMILES for (1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCCCCN)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of (1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
The InChIKey is XAEMYWUNMIHXPL-MYJAMYHXSA-N. The full InChI is InChI=1S/C24H40N2O/c1-17-15-24-12-9-19-22(2,20(24)8-7-18(17)16-24)10-6-11-23(19,3)21(27)26-14-5-4-13-25/h18-20H,1,4-16,25H2,2-3H3,(H,26,27)/t18-,19+,20+,22-,23-,24-/m1/s1.
What are the key properties of (1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
(1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide has a molecular weight of 372.60 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide is sourced from PubChem (CID 24866608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).