1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea

C35H40N6O3 — CID 70145951

IUPAC1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea
SMILESCCCCCn1c(=O)c(NC(=O)Nc2cc(Cc3ncc[nH]3)ccc2C(C)(C)C)c(-c2cccc(OC)c2)c2cccnc21
InChIInChI=1S/C35H40N6O3/c1-6-7-8-19-41-32-26(13-10-16-38-32)30(24-11-9-12-25(22-24)44-5)31(33(41)42)40-34(43)39-28-20-23(21-29-36-17-18-37-29)14-15-27(28)35(2,3)4/h9-18,20,22H,6-8,19,21H2,1-5H3,(H,36,37)(H2,39,40,43)
InChIKeyHQWOWAQZTQIQTB-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.52
Rot. Bonds10

About 1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea

1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea (PubChem CID 70145951) has the molecular formula C35H40N6O3 and a molecular weight of 592.74 g/mol. Its IUPAC name is 1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea.

Molecular Properties

Compound Name1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea
PubChem CID70145951
Molecular FormulaC35H40N6O3
Molecular Weight592.74 g/mol
Exact Mass592.32
IUPAC Name1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea
SMILESCCCCCn1c(=O)c(NC(=O)Nc2cc(Cc3ncc[nH]3)ccc2C(C)(C)C)c(-c2cccc(OC)c2)c2cccnc21
InChIInChI=1S/C35H40N6O3/c1-6-7-8-19-41-32-26(13-10-16-38-32)30(24-11-9-12-25(22-24)44-5)31(33(41)42)40-34(43)39-28-20-23(21-29-36-17-18-37-29)14-15-27(28)35(2,3)4/h9-18,20,22H,6-8,19,21H2,1-5H3,(H,36,37)(H2,39,40,43)
InChIKeyHQWOWAQZTQIQTB-UHFFFAOYSA-N
XLogP7.52
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea?
The IUPAC name of 1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea (CID 70145951) is 1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea.
What is the SMILES notation for 1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea?
The canonical SMILES for 1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea is CCCCCn1c(=O)c(NC(=O)Nc2cc(Cc3ncc[nH]3)ccc2C(C)(C)C)c(-c2cccc(OC)c2)c2cccnc21.
What is the InChIKey of 1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea?
The InChIKey is HQWOWAQZTQIQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O3/c1-6-7-8-19-41-32-26(13-10-16-38-32)30(24-11-9-12-25(22-24)44-5)31(33(41)42)40-34(43)39-28-20-23(21-29-36-17-18-37-29)14-15-27(28)35(2,3)4/h9-18,20,22H,6-8,19,21H2,1-5H3,(H,36,37)(H2,39,40,43).
What are the key properties of 1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea?
1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea has a molecular weight of 592.74 g/mol, XLogP of 7.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-5-(1H-imidazol-2-ylmethyl)phenyl]-3-[4-(3-methoxyphenyl)-2-oxo-1-pentyl-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 70145951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).