(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

C18H29N3O — CID 100886912

IUPAC(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
SMILESCCNC(=O)N1CCCC2=C[C@H]3C[C@@H](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-/m0/s1
InChIKeyIJYCRXOCPUMKBW-QAETUUGQSA-N
MW303.45 g/mol
LogP2.61
Rot. Bonds1

About (1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide (PubChem CID 100886912) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
PubChem CID100886912
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
SMILESCCNC(=O)N1CCCC2=C[C@H]3C[C@@H](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-/m0/s1
InChIKeyIJYCRXOCPUMKBW-QAETUUGQSA-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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Related Compounds

(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
methyl 4-[[(1R,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]benzoate
CID 98894235
(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 92968900
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
2-(4-chlorophenyl)-1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)ethanone
CID 162914285
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate
CID 99962839
(1R,2S,9R,10R)-N-cyclopropyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 99981159
(1R,2S,9R,10R)-N-(4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92968904
1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 163091874

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The IUPAC name of (1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide (CID 100886912) is (1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.
What is the SMILES notation for (1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The canonical SMILES for (1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is CCNC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21.
What is the InChIKey of (1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The InChIKey is IJYCRXOCPUMKBW-QAETUUGQSA-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-/m0/s1.
What are the key properties of (1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
(1S,2R,9R,10S)-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 (1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is sourced from PubChem (CID 100886912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).