(3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene

C16H21N — CID 70633464

IUPAC(3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene
SMILESCC1=C[C@@H]2CCN(C)C[C@H]2Cc2ccccc21
InChIInChI=1S/C16H21N/c1-12-9-13-7-8-17(2)11-15(13)10-14-5-3-4-6-16(12)14/h3-6,9,13,15H,7-8,10-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyKFODZQVVUHSMEA-DZGCQCFKSA-N
MW227.35 g/mol
LogP3.21
Rot. Bonds

About (3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene

(3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene (PubChem CID 70633464) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene.

Molecular Properties

Compound Name(3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene
PubChem CID70633464
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene
SMILESCC1=C[C@@H]2CCN(C)C[C@H]2Cc2ccccc21
InChIInChI=1S/C16H21N/c1-12-9-13-7-8-17(2)11-15(13)10-14-5-3-4-6-16(12)14/h3-6,9,13,15H,7-8,10-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyKFODZQVVUHSMEA-DZGCQCFKSA-N
XLogP3.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene?
The IUPAC name of (3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene (CID 70633464) is (3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene.
What is the SMILES notation for (3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene?
The canonical SMILES for (3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene is CC1=C[C@@H]2CCN(C)C[C@H]2Cc2ccccc21.
What is the InChIKey of (3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene?
The InChIKey is KFODZQVVUHSMEA-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H21N/c1-12-9-13-7-8-17(2)11-15(13)10-14-5-3-4-6-16(12)14/h3-6,9,13,15H,7-8,10-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene?
(3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene has a molecular weight of 227.35 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-5,10-dimethyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene is sourced from PubChem (CID 70633464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).