(1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene

C22H27N3 — CID 91278373

IUPAC(1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene
SMILESCc1ccc2c(c1)[C@@H]1[C@@H]3C[C@@H]([C@@H]1N2CCc1ccc(C)nc1)N(C)C3
InChIInChI=1S/C22H27N3/c1-14-4-7-19-18(10-14)21-17-11-20(24(3)13-17)22(21)25(19)9-8-16-6-5-15(2)23-12-16/h4-7,10,12,17,20-22H,8-9,11,13H2,1-3H3/t17-,20+,21+,22+/m1/s1
InChIKeyYTAHNPNMFPSDDS-MNAPGUCWSA-N
MW333.48 g/mol
LogP3.55
Rot. Bonds3

About (1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene

(1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene (PubChem CID 91278373) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is (1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene.

Molecular Properties

Compound Name(1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene
PubChem CID91278373
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name(1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene
SMILESCc1ccc2c(c1)[C@@H]1[C@@H]3C[C@@H]([C@@H]1N2CCc1ccc(C)nc1)N(C)C3
InChIInChI=1S/C22H27N3/c1-14-4-7-19-18(10-14)21-17-11-20(24(3)13-17)22(21)25(19)9-8-16-6-5-15(2)23-12-16/h4-7,10,12,17,20-22H,8-9,11,13H2,1-3H3/t17-,20+,21+,22+/m1/s1
InChIKeyYTAHNPNMFPSDDS-MNAPGUCWSA-N
XLogP3.55
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene?
The IUPAC name of (1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene (CID 91278373) is (1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene.
What is the SMILES notation for (1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene?
The canonical SMILES for (1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene is Cc1ccc2c(c1)[C@@H]1[C@@H]3C[C@@H]([C@@H]1N2CCc1ccc(C)nc1)N(C)C3.
What is the InChIKey of (1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene?
The InChIKey is YTAHNPNMFPSDDS-MNAPGUCWSA-N. The full InChI is InChI=1S/C22H27N3/c1-14-4-7-19-18(10-14)21-17-11-20(24(3)13-17)22(21)25(19)9-8-16-6-5-15(2)23-12-16/h4-7,10,12,17,20-22H,8-9,11,13H2,1-3H3/t17-,20+,21+,22+/m1/s1.
What are the key properties of (1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene?
(1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene has a molecular weight of 333.48 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene is sourced from PubChem (CID 91278373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).