(1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene

C18H23N3O2 — CID 146480472

IUPAC(1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
SMILESCOc1cc(OC)cc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2)c1
InChIInChI=1S/C18H23N3O2/c1-21-18(11-7-13(22-2)10-14(8-11)23-3)15-9-12-5-4-6-16(19-12)17(15)20-21/h7-8,10,12,16,19H,4-6,9H2,1-3H3/t12-,16+/m0/s1
InChIKeyYBLTXTUTPAIAIF-BLLLJJGKSA-N
MW313.40 g/mol
LogP2.84
Rot. Bonds3

About (1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene

(1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene (PubChem CID 146480472) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene.

Molecular Properties

Compound Name(1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
PubChem CID146480472
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
SMILESCOc1cc(OC)cc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2)c1
InChIInChI=1S/C18H23N3O2/c1-21-18(11-7-13(22-2)10-14(8-11)23-3)15-9-12-5-4-6-16(19-12)17(15)20-21/h7-8,10,12,16,19H,4-6,9H2,1-3H3/t12-,16+/m0/s1
InChIKeyYBLTXTUTPAIAIF-BLLLJJGKSA-N
XLogP2.84
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71814124
N-[(3,5-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 56812600
N-[(3,5-dimethoxyphenyl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 72124359
N-[(3,5-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine;hydrochloride
CID 56812599
(1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
CID 164630205
(1S)-1-cyclopropyl-1-(3-methoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]methanamine
CID 164638144
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
CID 164638329
N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267301
(1S,8R)-5-(3,4-difluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
CID 146454978
(1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
CID 146454992
(1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
CID 146455285
(7S)-3-[3-(difluoromethoxy)phenyl]-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine
CID 146457142

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
The IUPAC name of (1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene (CID 146480472) is (1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene.
What is the SMILES notation for (1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
The canonical SMILES for (1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene is COc1cc(OC)cc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2)c1.
What is the InChIKey of (1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
The InChIKey is YBLTXTUTPAIAIF-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-21-18(11-7-13(22-2)10-14(8-11)23-3)15-9-12-5-4-6-16(19-12)17(15)20-21/h7-8,10,12,16,19H,4-6,9H2,1-3H3/t12-,16+/m0/s1.
What are the key properties of (1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
(1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene has a molecular weight of 313.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-5-(3,5-dimethoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene is sourced from PubChem (CID 146480472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).