(1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene

C18H23N — CID 90259681

IUPAC(1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene
SMILESc1ccc2c(c1)C[C@H]1NCC[C@@]23CC2CCC13CC2
InChIInChI=1S/C18H23N/c1-2-4-15-14(3-1)11-16-17-7-5-13(6-8-17)12-18(15,17)9-10-19-16/h1-4,13,16,19H,5-12H2/t13?,16-,17?,18-/m1/s1
InChIKeyYJVYQNDLYWMDHN-YJVWJLORSA-N
MW253.39 g/mol
LogP3.42
Rot. Bonds

About (1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene

(1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene (PubChem CID 90259681) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is (1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene
PubChem CID90259681
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name(1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene
SMILESc1ccc2c(c1)C[C@H]1NCC[C@@]23CC2CCC13CC2
InChIInChI=1S/C18H23N/c1-2-4-15-14(3-1)11-16-17-7-5-13(6-8-17)12-18(15,17)9-10-19-16/h1-4,13,16,19H,5-12H2/t13?,16-,17?,18-/m1/s1
InChIKeyYJVYQNDLYWMDHN-YJVWJLORSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol
CID 143689032
ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
CID 54557495
13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-1-ol
CID 58123800
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine
CID 67127311
1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol
CID 169082177
1-[2-(1-bicyclo[2.2.1]heptanyl)phenyl]bicyclo[2.2.1]heptane
CID 19801396
(1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 90011042
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
2-(1-methyl-2,3-dihydroinden-1-yl)pyrrolidine
CID 122502681
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651
(1R,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 15971096
(1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 67807846

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene?
The IUPAC name of (1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene (CID 90259681) is (1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene.
What is the SMILES notation for (1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene?
The canonical SMILES for (1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene is c1ccc2c(c1)C[C@H]1NCC[C@@]23CC2CCC13CC2.
What is the InChIKey of (1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene?
The InChIKey is YJVYQNDLYWMDHN-YJVWJLORSA-N. The full InChI is InChI=1S/C18H23N/c1-2-4-15-14(3-1)11-16-17-7-5-13(6-8-17)12-18(15,17)9-10-19-16/h1-4,13,16,19H,5-12H2/t13?,16-,17?,18-/m1/s1.
What are the key properties of (1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene?
(1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene has a molecular weight of 253.39 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene is sourced from PubChem (CID 90259681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).