1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride

C18H24ClNO — CID 70590659

IUPAC1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride
SMILESCC[C@@]12CC3NC(Cc4ccccc41)C2CC3C(C)=O.Cl
InChIInChI=1S/C18H23NO.ClH/c1-3-18-10-17-13(11(2)20)9-15(18)16(19-17)8-12-6-4-5-7-14(12)18;/h4-7,13,15-17,19H,3,8-10H2,1-2H3;1H/t13?,15?,16?,17?,18-;/m1./s1
InChIKeyNVNZYZWPFHRODD-QTELHJMXSA-N
MW305.85 g/mol
LogP3.27
Rot. Bonds2

About 1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride

1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride (PubChem CID 70590659) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is 1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride
PubChem CID70590659
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride
SMILESCC[C@@]12CC3NC(Cc4ccccc41)C2CC3C(C)=O.Cl
InChIInChI=1S/C18H23NO.ClH/c1-3-18-10-17-13(11(2)20)9-15(18)16(19-17)8-12-6-4-5-7-14(12)18;/h4-7,13,15-17,19H,3,8-10H2,1-2H3;1H/t13?,15?,16?,17?,18-;/m1./s1
InChIKeyNVNZYZWPFHRODD-QTELHJMXSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride (CID 70590659) is 1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride is CC[C@@]12CC3NC(Cc4ccccc41)C2CC3C(C)=O.Cl.
What is the InChIKey of 1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride?
The InChIKey is NVNZYZWPFHRODD-QTELHJMXSA-N. The full InChI is InChI=1S/C18H23NO.ClH/c1-3-18-10-17-13(11(2)20)9-15(18)16(19-17)8-12-6-4-5-7-14(12)18;/h4-7,13,15-17,19H,3,8-10H2,1-2H3;1H/t13?,15?,16?,17?,18-;/m1./s1.
What are the key properties of 1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride?
1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride has a molecular weight of 305.85 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]ethanone;hydrochloride is sourced from PubChem (CID 70590659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).