(1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C17H17Cl2N3 — CID 98071006

IUPAC(1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)C[C@H]1CC[C@H]2N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3/c1-10-20-8-13-16(21-10)7-12-3-5-17(13)22(12)9-11-2-4-14(18)15(19)6-11/h2,4,6,8,12,17H,3,5,7,9H2,1H3/t12-,17-/m1/s1
InChIKeyQMOOQOPCUWJKBH-SJKOYZFVSA-N
MW334.25 g/mol
LogP4.35
Rot. Bonds2

About (1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 98071006) has the molecular formula C17H17Cl2N3 and a molecular weight of 334.25 g/mol. Its IUPAC name is (1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID98071006
Molecular FormulaC17H17Cl2N3
Molecular Weight334.25 g/mol
Exact Mass333.08
IUPAC Name(1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)C[C@H]1CC[C@H]2N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3/c1-10-20-8-13-16(21-10)7-12-3-5-17(13)22(12)9-11-2-4-14(18)15(19)6-11/h2,4,6,8,12,17H,3,5,7,9H2,1H3/t12-,17-/m1/s1
InChIKeyQMOOQOPCUWJKBH-SJKOYZFVSA-N
XLogP4.35
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071015
(1S,9R)-12-[(3-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95857543
12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220976
(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
(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-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110226003
(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,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
(3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 124916203
12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46962397
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

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (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) is (1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1ncc2c(n1)C[C@H]1CC[C@H]2N1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is QMOOQOPCUWJKBH-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H17Cl2N3/c1-10-20-8-13-16(21-10)7-12-3-5-17(13)22(12)9-11-2-4-14(18)15(19)6-11/h2,4,6,8,12,17H,3,5,7,9H2,1H3/t12-,17-/m1/s1.
What are the key properties of (1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 334.25 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 98071006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).