4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

C29H37N5O2 — CID 155918958

IUPAC4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCCNC(=O)CCC(c2ccccc2)CCNC(=O)C1
InChIInChI=1S/C29H37N5O2/c1-22-27(23(2)34(32-22)26-12-7-4-8-13-26)20-33-19-9-17-30-28(35)15-14-25(16-18-31-29(36)21-33)24-10-5-3-6-11-24/h3-8,10-13,25H,9,14-21H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyJTCODCIBTRDMMJ-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.88
Rot. Bonds4

About 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 155918958) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
PubChem CID155918958
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCCNC(=O)CCC(c2ccccc2)CCNC(=O)C1
InChIInChI=1S/C29H37N5O2/c1-22-27(23(2)34(32-22)26-12-7-4-8-13-26)20-33-19-9-17-30-28(35)15-14-25(16-18-31-29(36)21-33)24-10-5-3-6-11-24/h3-8,10-13,25H,9,14-21H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyJTCODCIBTRDMMJ-UHFFFAOYSA-N
XLogP3.88
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 157013501
4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155912621
12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916761
4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916989
3-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)-N,N-dimethylpropane-1-sulfonamide
CID 155919793
4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155915799
formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate
CID 163341861
1-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120968586
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861711
(4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97207182
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861714
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (CID 155918958) is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.
What is the SMILES notation for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The canonical SMILES for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is Cc1nn(-c2ccccc2)c(C)c1CN1CCCNC(=O)CCC(c2ccccc2)CCNC(=O)C1.
What is the InChIKey of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The InChIKey is JTCODCIBTRDMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-22-27(23(2)34(32-22)26-12-7-4-8-13-26)20-33-19-9-17-30-28(35)15-14-25(16-18-31-29(36)21-33)24-10-5-3-6-11-24/h3-8,10-13,25H,9,14-21H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 487.65 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 155918958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).