1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride

C33H42ClN5O3 — CID 45263291

About 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride

1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride (PubChem CID 45263291) has the molecular formula C33H42ClN5O3 and a molecular weight of 592.18 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride
• PubChem CID: 45263291
• Molecular Formula: C33H42ClN5O3
• Molecular Weight: 592.18 g/mol
• Exact Mass: 591.30
• IUPAC Name: 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride
• SMILES: CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(CN)cc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
• InChI: InChI=1S/C33H41N5O3.ClH/c1-7-8-15-38-31-25(13-10-14-35-31)28(23-11-9-12-24(18-23)41-6)30(32(38)39)37-33(40)36-29-26(20(2)3)16-22(19-34)17-27(29)21(4)5;/h9-14,16-18,20-21H,7-8,15,19,34H2,1-6H3,(H2,36,37,40);1H
• InChIKey: SZCBDIVMCGFVPW-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.18
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride?

The IUPAC name of 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride (CID 45263291) is 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride.

What is the SMILES notation for 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride?

The canonical SMILES for 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride is CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(CN)cc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl.

What is the InChIKey of 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride?

The InChIKey is SZCBDIVMCGFVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3.ClH/c1-7-8-15-38-31-25(13-10-14-35-31)28(23-11-9-12-24(18-23)41-6)30(32(38)39)37-33(40)36-29-26(20(2)3)16-22(19-34)17-27(29)21(4)5;/h9-14,16-18,20-21H,7-8,15,19,34H2,1-6H3,(H2,36,37,40);1H.

What are the key properties of 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride?

1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride has a molecular weight of 592.18 g/mol, XLogP of 7.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride is sourced from PubChem (CID 45263291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).