N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide

C29H39N7O2 — CID 142213360

IUPACN-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccccc2Nc2c(C)cnn2C)ccc1CNC(=O)N1CCCCN(C)CC1
InChIInChI=1S/C29H39N7O2/c1-21-18-23(12-13-24(21)20-30-29(38)36-15-9-8-14-33(3)16-17-36)28(37)34(4)26-11-7-6-10-25(26)32-27-22(2)19-31-35(27)5/h6-7,10-13,18-19,32H,8-9,14-17,20H2,1-5H3,(H,30,38)
InChIKeyUKGVJMGNZMKCSC-UHFFFAOYSA-N
MW517.68 g/mol
LogP4.29
Rot. Bonds6

About N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide

N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide (PubChem CID 142213360) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide
PubChem CID142213360
Molecular FormulaC29H39N7O2
Molecular Weight517.68 g/mol
Exact Mass517.32
IUPAC NameN-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccccc2Nc2c(C)cnn2C)ccc1CNC(=O)N1CCCCN(C)CC1
InChIInChI=1S/C29H39N7O2/c1-21-18-23(12-13-24(21)20-30-29(38)36-15-9-8-14-33(3)16-17-36)28(37)34(4)26-11-7-6-10-25(26)32-27-22(2)19-31-35(27)5/h6-7,10-13,18-19,32H,8-9,14-17,20H2,1-5H3,(H,30,38)
InChIKeyUKGVJMGNZMKCSC-UHFFFAOYSA-N
XLogP4.29
TPSA85.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide?
The IUPAC name of N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide (CID 142213360) is N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide.
What is the SMILES notation for N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide?
The canonical SMILES for N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide is Cc1cc(C(=O)N(C)c2ccccc2Nc2c(C)cnn2C)ccc1CNC(=O)N1CCCCN(C)CC1.
What is the InChIKey of N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide?
The InChIKey is UKGVJMGNZMKCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2/c1-21-18-23(12-13-24(21)20-30-29(38)36-15-9-8-14-33(3)16-17-36)28(37)34(4)26-11-7-6-10-25(26)32-27-22(2)19-31-35(27)5/h6-7,10-13,18-19,32H,8-9,14-17,20H2,1-5H3,(H,30,38).
What are the key properties of N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide?
N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide has a molecular weight of 517.68 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide is sourced from PubChem (CID 142213360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).