(1S,4S,5R,9R,13R)-N-(3-aminopropyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide

C23H36N2O — CID 24866607

IUPAC(1S,4S,5R,9R,13R)-N-(3-aminopropyl)-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)NCCCN)CCC[C@@]4(C)C2=CC[C@@H]1C3
InChIInChI=1S/C23H36N2O/c1-16-14-23-11-8-18-21(2,19(23)7-6-17(16)15-23)9-4-10-22(18,3)20(26)25-13-5-12-24/h7,17-18H,1,4-6,8-15,24H2,2-3H3,(H,25,26)/t17-,18+,21-,22-,23-/m1/s1
InChIKeyJVFODDLEDKFJKN-NQDIBGKZSA-N
MW356.55 g/mol
LogP4.34
Rot. Bonds4

About (1S,4S,5R,9R,13R)-N-(3-aminopropyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide

(1S,4S,5R,9R,13R)-N-(3-aminopropyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide (PubChem CID 24866607) has the molecular formula C23H36N2O and a molecular weight of 356.55 g/mol. Its IUPAC name is (1S,4S,5R,9R,13R)-N-(3-aminopropyl)-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-(3-aminopropyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide
PubChem CID24866607
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name(1S,4S,5R,9R,13R)-N-(3-aminopropyl)-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)NCCCN)CCC[C@@]4(C)C2=CC[C@@H]1C3
InChIInChI=1S/C23H36N2O/c1-16-14-23-11-8-18-21(2,19(23)7-6-17(16)15-23)9-4-10-22(18,3)20(26)25-13-5-12-24/h7,17-18H,1,4-6,8-15,24H2,2-3H3,(H,25,26)/t17-,18+,21-,22-,23-/m1/s1
InChIKeyJVFODDLEDKFJKN-NQDIBGKZSA-N
XLogP4.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.34
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-(3-aminopropyl)-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-(3-aminopropyl)-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-(3-aminopropyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide (CID 24866607) is (1S,4S,5R,9R,13R)-N-(3-aminopropyl)-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-(3-aminopropyl)-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-(3-aminopropyl)-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)NCCCN)CCC[C@@]4(C)C2=CC[C@@H]1C3.
What is the InChIKey of (1S,4S,5R,9R,13R)-N-(3-aminopropyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide?
The InChIKey is JVFODDLEDKFJKN-NQDIBGKZSA-N. The full InChI is InChI=1S/C23H36N2O/c1-16-14-23-11-8-18-21(2,19(23)7-6-17(16)15-23)9-4-10-22(18,3)20(26)25-13-5-12-24/h7,17-18H,1,4-6,8-15,24H2,2-3H3,(H,25,26)/t17-,18+,21-,22-,23-/m1/s1.
What are the key properties of (1S,4S,5R,9R,13R)-N-(3-aminopropyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide?
(1S,4S,5R,9R,13R)-N-(3-aminopropyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide has a molecular weight of 356.55 g/mol, XLogP of 4.34, 4 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-(3-aminopropyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxamide is sourced from PubChem (CID 24866607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).