6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

C28H25N7O — CID 146959028

IUPAC6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCN1CCn2c(cc3c(-c4cncc(-c5ccc(-c6nncn6CC6CC6)cc5)c4)ccnc32)C1=O
InChIInChI=1S/C28H25N7O/c1-33-10-11-35-25(28(33)36)13-24-23(8-9-30-27(24)35)22-12-21(14-29-15-22)19-4-6-20(7-5-19)26-32-31-17-34(26)16-18-2-3-18/h4-9,12-15,17-18H,2-3,10-11,16H2,1H3
InChIKeyAKFIASUQHSFLRQ-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.52
Rot. Bonds5

About 6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (PubChem CID 146959028) has the molecular formula C28H25N7O and a molecular weight of 475.56 g/mol. Its IUPAC name is 6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.

Molecular Properties

Compound Name6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
PubChem CID146959028
Molecular FormulaC28H25N7O
Molecular Weight475.56 g/mol
Exact Mass475.21
IUPAC Name6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCN1CCn2c(cc3c(-c4cncc(-c5ccc(-c6nncn6CC6CC6)cc5)c4)ccnc32)C1=O
InChIInChI=1S/C28H25N7O/c1-33-10-11-35-25(28(33)36)13-24-23(8-9-30-27(24)35)22-12-21(14-29-15-22)19-4-6-20(7-5-19)26-32-31-17-34(26)16-18-2-3-18/h4-9,12-15,17-18H,2-3,10-11,16H2,1H3
InChIKeyAKFIASUQHSFLRQ-UHFFFAOYSA-N
XLogP4.52
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one with MolForge

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Related Compounds

6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 146829245
6-[5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 153243375
11-methyl-6-[5-[4-(morpholine-4-carbonyl)phenyl]-3-pyridinyl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 142612762
6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 148683213
cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944098
1-(cyclopropylmethyl)-3-methyl-5-(5-methyl-3-pyridinyl)-2,1,3-benzothiadiazole
CID 118040900
cyclopropyl-[3-[[3-[4-(4-hydroxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 137152153
cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944001
cyclopropyl-[(3S)-3-[[3-[4-(1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56943806
cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 86691133
3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 126944881
4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide
CID 58102989

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The IUPAC name of 6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (CID 146959028) is 6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.
What is the SMILES notation for 6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The canonical SMILES for 6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is CN1CCn2c(cc3c(-c4cncc(-c5ccc(-c6nncn6CC6CC6)cc5)c4)ccnc32)C1=O.
What is the InChIKey of 6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The InChIKey is AKFIASUQHSFLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O/c1-33-10-11-35-25(28(33)36)13-24-23(8-9-30-27(24)35)22-12-21(14-29-15-22)19-4-6-20(7-5-19)26-32-31-17-34(26)16-18-2-3-18/h4-9,12-15,17-18H,2-3,10-11,16H2,1H3.
What are the key properties of 6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one has a molecular weight of 475.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridinyl]-11-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is sourced from PubChem (CID 146959028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).