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

C24H38N2O — CID 24866609

IUPAC(1S,4S,5R,9R,13R)-N-(4-aminobutyl)-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)NCCCCN)CCC[C@@]4(C)C2=CC[C@@H]1C3
InChIInChI=1S/C24H38N2O/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/h8,18-19H,1,4-7,9-16,25H2,2-3H3,(H,26,27)/t18-,19+,22-,23-,24-/m1/s1
InChIKeyNNXRIWSZSLLONT-QBZTVIHSSA-N
MW370.58 g/mol
LogP4.73
Rot. Bonds5

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

(1S,4S,5R,9R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide (PubChem CID 24866609) has the molecular formula C24H38N2O and a molecular weight of 370.58 g/mol. Its IUPAC name is (1S,4S,5R,9R,13R)-N-(4-aminobutyl)-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-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
PubChem CID24866609
Molecular FormulaC24H38N2O
Molecular Weight370.58 g/mol
Exact Mass370.30
IUPAC Name(1S,4S,5R,9R,13R)-N-(4-aminobutyl)-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)NCCCCN)CCC[C@@]4(C)C2=CC[C@@H]1C3
InChIInChI=1S/C24H38N2O/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/h8,18-19H,1,4-7,9-16,25H2,2-3H3,(H,26,27)/t18-,19+,22-,23-,24-/m1/s1
InChIKeyNNXRIWSZSLLONT-QBZTVIHSSA-N
XLogP4.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.73
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,9R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9R,13R)-N-(4-aminobutyl)-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-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide (CID 24866609) is (1S,4S,5R,9R,13R)-N-(4-aminobutyl)-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-(4-aminobutyl)-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-(4-aminobutyl)-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)NCCCCN)CCC[C@@]4(C)C2=CC[C@@H]1C3.
What is the InChIKey of (1S,4S,5R,9R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide?
The InChIKey is NNXRIWSZSLLONT-QBZTVIHSSA-N. The full InChI is InChI=1S/C24H38N2O/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/h8,18-19H,1,4-7,9-16,25H2,2-3H3,(H,26,27)/t18-,19+,22-,23-,24-/m1/s1.
What are the key properties of (1S,4S,5R,9R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide?
(1S,4S,5R,9R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide has a molecular weight of 370.58 g/mol, XLogP of 4.73, 5 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-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide is sourced from PubChem (CID 24866609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).