(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

C18H29N3O — CID 171157045

IUPAC(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
SMILESCCNC(=O)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C18H29N3O/c1-2-19-18(22)21-9-5-6-13-10-14-11-15(17(13)21)12-20-8-4-3-7-16(14)20/h10,14-17H,2-9,11-12H2,1H3,(H,19,22)/t14?,15?,16-,17-/m1/s1
InChIKeyIJYCRXOCPUMKBW-BHUNQDJPSA-N
MW303.45 g/mol
LogP2.61
Rot. Bonds1

About (2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide (PubChem CID 171157045) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.

Molecular Properties

Compound Name(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
PubChem CID171157045
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
SMILESCCNC(=O)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C18H29N3O/c1-2-19-18(22)21-9-5-6-13-10-14-11-15(17(13)21)12-20-8-4-3-7-16(14)20/h10,14-17H,2-9,11-12H2,1H3,(H,19,22)/t14?,15?,16-,17-/m1/s1
InChIKeyIJYCRXOCPUMKBW-BHUNQDJPSA-N
XLogP2.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 (2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The IUPAC name of (2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide (CID 171157045) is (2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.
What is the SMILES notation for (2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The canonical SMILES for (2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is CCNC(=O)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of (2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The InChIKey is IJYCRXOCPUMKBW-BHUNQDJPSA-N. The full InChI is InChI=1S/C18H29N3O/c1-2-19-18(22)21-9-5-6-13-10-14-11-15(17(13)21)12-20-8-4-3-7-16(14)20/h10,14-17H,2-9,11-12H2,1H3,(H,19,22)/t14?,15?,16-,17-/m1/s1.
What are the key properties of (2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide has a molecular weight of 303.45 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is sourced from PubChem (CID 171157045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).