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

C19H31N3O — CID 124903423

IUPAC(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
SMILESCC(C)NC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21
InChIInChI=1S/C19H31N3O/c1-13(2)20-19(23)22-9-5-6-14-10-15-11-16(18(14)22)12-21-8-4-3-7-17(15)21/h10,13,15-18H,3-9,11-12H2,1-2H3,(H,20,23)/t15-,16-,17+,18-/m0/s1
InChIKeyASOMGODJEYJOFE-FJIDUMEYSA-N
MW317.48 g/mol
LogP3.00
Rot. Bonds1

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

(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide (PubChem CID 124903423) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
PubChem CID124903423
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
SMILESCC(C)NC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21
InChIInChI=1S/C19H31N3O/c1-13(2)20-19(23)22-9-5-6-14-10-15-11-16(18(14)22)12-21-8-4-3-7-17(15)21/h10,13,15-18H,3-9,11-12H2,1-2H3,(H,20,23)/t15-,16-,17+,18-/m0/s1
InChIKeyASOMGODJEYJOFE-FJIDUMEYSA-N
XLogP3.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.00
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

1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
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
(1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171364175
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
[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
(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
(1R,2S,9R,10R)-N-cyclopropyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 99981159
1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone
CID 102564474
3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl-(1-propan-2-ylindol-6-yl)methanone
CID 163059596
[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone
CID 110206536

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The IUPAC name of (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) is (1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.
What is the SMILES notation for (1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The canonical SMILES for (1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is CC(C)NC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21.
What is the InChIKey of (1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The InChIKey is ASOMGODJEYJOFE-FJIDUMEYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-13(2)20-19(23)22-9-5-6-14-10-15-11-16(18(14)22)12-21-8-4-3-7-17(15)21/h10,13,15-18H,3-9,11-12H2,1-2H3,(H,20,23)/t15-,16-,17+,18-/m0/s1.
What are the key properties of (1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide has a molecular weight of 317.48 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is sourced from PubChem (CID 124903423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).