[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone

C26H25ClN6O2 — CID 159782378

IUPAC[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccccc2-n2nccn2)cc1Cl
InChIInChI=1S/C26H25ClN6O2/c1-31-25(16-10-11-23(35-2)20(27)14-16)19-15-17-6-5-9-22(24(19)30-31)32(17)26(34)18-7-3-4-8-21(18)33-28-12-13-29-33/h3-4,7-8,10-14,17,22H,5-6,9,15H2,1-2H3/t17-,22+/m0/s1
InChIKeyNHNCPYZDAMDSIT-HTAPYJJXSA-N
MW488.98 g/mol
LogP4.62
Rot. Bonds4

About [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone

[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 159782378) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID159782378
Molecular FormulaC26H25ClN6O2
Molecular Weight488.98 g/mol
Exact Mass488.17
IUPAC Name[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccccc2-n2nccn2)cc1Cl
InChIInChI=1S/C26H25ClN6O2/c1-31-25(16-10-11-23(35-2)20(27)14-16)19-15-17-6-5-9-22(24(19)30-31)32(17)26(34)18-7-3-4-8-21(18)33-28-12-13-29-33/h3-4,7-8,10-14,17,22H,5-6,9,15H2,1-2H3/t17-,22+/m0/s1
InChIKeyNHNCPYZDAMDSIT-HTAPYJJXSA-N
XLogP4.62
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 134138877
US11597728, Example 179
CID 168058574
US11597728, Example 180
CID 168058575
US11597728, Example 263
CID 168058617
US11597728, Example 266
CID 168058619
N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 134133543
US10138229, Example 21
CID 73052908
US10138229, Example 24
CID 73053056
US11597728, Example 132
CID 159455356
US11597728, Example 135
CID 161244002
4-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061269
N-[4-(3-chloro-4-methoxybenzoyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-(trifluoromethyl)benzamide
CID 134278998

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 159782378) is [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone is COc1ccc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccccc2-n2nccn2)cc1Cl.
What is the InChIKey of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is NHNCPYZDAMDSIT-HTAPYJJXSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-31-25(16-10-11-23(35-2)20(27)14-16)19-15-17-6-5-9-22(24(19)30-31)32(17)26(34)18-7-3-4-8-21(18)33-28-12-13-29-33/h3-4,7-8,10-14,17,22H,5-6,9,15H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 488.98 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 159782378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).