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

C20H20N4 — CID 98071015

IUPAC(1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@@H]2N1Cc1ccc2ncccc2c1
InChIInChI=1S/C20H20N4/c1-13-22-11-17-19(23-13)10-16-5-7-20(17)24(16)12-14-4-6-18-15(9-14)3-2-8-21-18/h2-4,6,8-9,11,16,20H,5,7,10,12H2,1H3/t16-,20-/m0/s1
InChIKeyFVUGIGVESJLLPW-JXFKEZNVSA-N
MW316.41 g/mol
LogP3.60
Rot. Bonds2

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

(1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 98071015) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is (1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID98071015
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name(1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@@H]2N1Cc1ccc2ncccc2c1
InChIInChI=1S/C20H20N4/c1-13-22-11-17-19(23-13)10-16-5-7-20(17)24(16)12-14-4-6-18-15(9-14)3-2-8-21-18/h2-4,6,8-9,11,16,20H,5,7,10,12H2,1H3/t16-,20-/m0/s1
InChIKeyFVUGIGVESJLLPW-JXFKEZNVSA-N
XLogP3.60
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(1S,9R)-12-[(3-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95857543
(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
12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220976
6-[[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]quinoline
CID 95829818
(1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 98072127
6-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]quinoline
CID 134506624
(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
(1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98136722
12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 46955388
12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46962394
(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-ol
CID 79031483

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 98071015) is (1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-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-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1ncc2c(n1)C[C@@H]1CC[C@@H]2N1Cc1ccc2ncccc2c1.
What is the InChIKey of (1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is FVUGIGVESJLLPW-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H20N4/c1-13-22-11-17-19(23-13)10-16-5-7-20(17)24(16)12-14-4-6-18-15(9-14)3-2-8-21-18/h2-4,6,8-9,11,16,20H,5,7,10,12H2,1H3/t16-,20-/m0/s1.
What are the key properties of (1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 316.41 g/mol, XLogP of 3.60, 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-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 98071015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).