4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

C30H34N6O4 — CID 18559170

IUPAC4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCc1cc(NC(=O)Cn2c(=O)n(CC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c3ccccc32)n[nH]1
InChIInChI=1S/C30H34N6O4/c1-20-17-26(34-33-20)32-27(37)19-35-25-10-6-5-9-24(25)29(39)36(30(35)40)18-22-11-13-23(14-12-22)28(38)31-16-15-21-7-3-2-4-8-21/h2-10,17,22-23H,11-16,18-19H2,1H3,(H,31,38)(H2,32,33,34,37)
InChIKeyJPYGPCVWVIBCCU-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.00
Rot. Bonds9

About 4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 18559170) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
PubChem CID18559170
Molecular FormulaC30H34N6O4
Molecular Weight542.64 g/mol
Exact Mass542.26
IUPAC Name4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCc1cc(NC(=O)Cn2c(=O)n(CC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c3ccccc32)n[nH]1
InChIInChI=1S/C30H34N6O4/c1-20-17-26(34-33-20)32-27(37)19-35-25-10-6-5-9-24(25)29(39)36(30(35)40)18-22-11-13-23(14-12-22)28(38)31-16-15-21-7-3-2-4-8-21/h2-10,17,22-23H,11-16,18-19H2,1H3,(H,31,38)(H2,32,33,34,37)
InChIKeyJPYGPCVWVIBCCU-UHFFFAOYSA-N
XLogP3.00
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (CID 18559170) is 4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is Cc1cc(NC(=O)Cn2c(=O)n(CC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c3ccccc32)n[nH]1.
What is the InChIKey of 4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is JPYGPCVWVIBCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-20-17-26(34-33-20)32-27(37)19-35-25-10-6-5-9-24(25)29(39)36(30(35)40)18-22-11-13-23(14-12-22)28(38)31-16-15-21-7-3-2-4-8-21/h2-10,17,22-23H,11-16,18-19H2,1H3,(H,31,38)(H2,32,33,34,37).
What are the key properties of 4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 18559170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).