(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride

C16H25Cl2NO — CID 141188489

IUPAC(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride
SMILESCl.Cl.O=C1CCC2=C(C1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C16H23NO.2ClH/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12;;/h13,15,17H,1-10H2;2*1H/t13-,15+,16+;;/m0../s1
InChIKeyKRFYEJFHVWKCJA-IZQURSCRSA-N
MW318.29 g/mol
LogP3.82
Rot. Bonds

About (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride (PubChem CID 141188489) has the molecular formula C16H25Cl2NO and a molecular weight of 318.29 g/mol. Its IUPAC name is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride.

Molecular Properties

Compound Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride
PubChem CID141188489
Molecular FormulaC16H25Cl2NO
Molecular Weight318.29 g/mol
Exact Mass317.13
IUPAC Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride
SMILESCl.Cl.O=C1CCC2=C(C1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C16H23NO.2ClH/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12;;/h13,15,17H,1-10H2;2*1H/t13-,15+,16+;;/m0../s1
InChIKeyKRFYEJFHVWKCJA-IZQURSCRSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.82
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

17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),5-diene
CID 142058963
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]methanesulfonic acid
CID 141461183
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
(1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol
CID 174377912
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;pyridine
CID 174749562
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide
CID 157253048
(1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene
CID 54185531

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride?
The IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride (CID 141188489) is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride.
What is the SMILES notation for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride?
The canonical SMILES for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride is Cl.Cl.O=C1CCC2=C(C1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.
What is the InChIKey of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride?
The InChIKey is KRFYEJFHVWKCJA-IZQURSCRSA-N. The full InChI is InChI=1S/C16H23NO.2ClH/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12;;/h13,15,17H,1-10H2;2*1H/t13-,15+,16+;;/m0../s1.
What are the key properties of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride?
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride has a molecular weight of 318.29 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-4-one;dihydrochloride is sourced from PubChem (CID 141188489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).