(1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene

C17H21N — CID 151616142

IUPAC(1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene
SMILESCc1cccc2c1[C@@]13C=CCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C17H21N/c1-12-5-4-6-13-11-15-14-7-2-3-8-17(14,16(12)13)9-10-18-15/h3-6,8,14-15,18H,2,7,9-11H2,1H3/t14-,15+,17+/m0/s1
InChIKeyQNNPWZYYMVKDGW-ZMSDIMECSA-N
MW239.36 g/mol
LogP3.12
Rot. Bonds

About (1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene

(1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene (PubChem CID 151616142) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is (1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene.

Molecular Properties

Compound Name(1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene
PubChem CID151616142
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name(1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene
SMILESCc1cccc2c1[C@@]13C=CCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C17H21N/c1-12-5-4-6-13-11-15-14-7-2-3-8-17(14,16(12)13)9-10-18-15/h3-6,8,14-15,18H,2,7,9-11H2,1H3/t14-,15+,17+/m0/s1
InChIKeyQNNPWZYYMVKDGW-ZMSDIMECSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 70598159
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CID 129386680
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CID 21457204
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CID 118081120
(1S,9R,10R)-17-hydroxy-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene
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1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline
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CID 58111495
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine
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(1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 54005917
(1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride
CID 88876908

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene?
The IUPAC name of (1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene (CID 151616142) is (1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene.
What is the SMILES notation for (1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene?
The canonical SMILES for (1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene is Cc1cccc2c1[C@@]13C=CCC[C@H]1[C@@H](C2)NCC3.
What is the InChIKey of (1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene?
The InChIKey is QNNPWZYYMVKDGW-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H21N/c1-12-5-4-6-13-11-15-14-7-2-3-8-17(14,16(12)13)9-10-18-15/h3-6,8,14-15,18H,2,7,9-11H2,1H3/t14-,15+,17+/m0/s1.
What are the key properties of (1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene?
(1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene has a molecular weight of 239.36 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene is sourced from PubChem (CID 151616142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).