1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea

C36H42N6O3 — CID 18467138

IUPAC1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea
SMILESCCCCn1c(=O)c(NC(=O)Nc2cc(Cn3nc(C)cc3C)ccc2C(C)(C)C)c(-c2cccc(OC)c2)c2cccnc21
InChIInChI=1S/C36H42N6O3/c1-8-9-18-41-33-28(14-11-17-37-33)31(26-12-10-13-27(21-26)45-7)32(34(41)43)39-35(44)38-30-20-25(15-16-29(30)36(4,5)6)22-42-24(3)19-23(2)40-42/h10-17,19-21H,8-9,18,22H2,1-7H3,(H2,38,39,44)
InChIKeyOBCWXAOOZGZNLB-UHFFFAOYSA-N
MW606.77 g/mol
LogP7.68
Rot. Bonds9

About 1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea

1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea (PubChem CID 18467138) has the molecular formula C36H42N6O3 and a molecular weight of 606.77 g/mol. Its IUPAC name is 1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea.

Molecular Properties

Compound Name1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea
PubChem CID18467138
Molecular FormulaC36H42N6O3
Molecular Weight606.77 g/mol
Exact Mass606.33
IUPAC Name1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea
SMILESCCCCn1c(=O)c(NC(=O)Nc2cc(Cn3nc(C)cc3C)ccc2C(C)(C)C)c(-c2cccc(OC)c2)c2cccnc21
InChIInChI=1S/C36H42N6O3/c1-8-9-18-41-33-28(14-11-17-37-33)31(26-12-10-13-27(21-26)45-7)32(34(41)43)39-35(44)38-30-20-25(15-16-29(30)36(4,5)6)22-42-24(3)19-23(2)40-42/h10-17,19-21H,8-9,18,22H2,1-7H3,(H2,38,39,44)
InChIKeyOBCWXAOOZGZNLB-UHFFFAOYSA-N
XLogP7.68
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?
The IUPAC name of 1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea (CID 18467138) is 1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea.
What is the SMILES notation for 1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?
The canonical SMILES for 1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea is CCCCn1c(=O)c(NC(=O)Nc2cc(Cn3nc(C)cc3C)ccc2C(C)(C)C)c(-c2cccc(OC)c2)c2cccnc21.
What is the InChIKey of 1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?
The InChIKey is OBCWXAOOZGZNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O3/c1-8-9-18-41-33-28(14-11-17-37-33)31(26-12-10-13-27(21-26)45-7)32(34(41)43)39-35(44)38-30-20-25(15-16-29(30)36(4,5)6)22-42-24(3)19-23(2)40-42/h10-17,19-21H,8-9,18,22H2,1-7H3,(H2,38,39,44).
What are the key properties of 1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?
1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea has a molecular weight of 606.77 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 18467138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).