(1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C17H20N4 — CID 124796303

IUPAC(1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1cccc(CN2[C@H]3CC[C@H]2c2cnc(C)nc2C3)n1
InChIInChI=1S/C17H20N4/c1-11-4-3-5-13(19-11)10-21-14-6-7-17(21)15-9-18-12(2)20-16(15)8-14/h3-5,9,14,17H,6-8,10H2,1-2H3/t14-,17-/m0/s1
InChIKeyUEZAULFNVHZXPJ-YOEHRIQHSA-N
MW280.38 g/mol
LogP2.75
Rot. Bonds2

About (1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 124796303) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is (1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID124796303
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name(1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1cccc(CN2[C@H]3CC[C@H]2c2cnc(C)nc2C3)n1
InChIInChI=1S/C17H20N4/c1-11-4-3-5-13(19-11)10-21-14-6-7-17(21)15-9-18-12(2)20-16(15)8-14/h3-5,9,14,17H,6-8,10H2,1-2H3/t14-,17-/m0/s1
InChIKeyUEZAULFNVHZXPJ-YOEHRIQHSA-N
XLogP2.75
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

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Launch Full Analysis

Related Compounds

12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220976
(1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 92565588
5-methyl-12-(quinolin-8-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220973
(1S,9R)-12-[(3-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95857543
(1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071006
(1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071048
(1S,9S)-12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071068
(1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071015
12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220993
(1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95801824
5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220987
12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220991

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 124796303) is (1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1cccc(CN2[C@H]3CC[C@H]2c2cnc(C)nc2C3)n1.
What is the InChIKey of (1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is UEZAULFNVHZXPJ-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H20N4/c1-11-4-3-5-13(19-11)10-21-14-6-7-17(21)15-9-18-12(2)20-16(15)8-14/h3-5,9,14,17H,6-8,10H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of (1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 280.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 124796303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).