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

C32H40ClN5O3 — CID 45265749

IUPAC1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride
SMILESCCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
InChIInChI=1S/C32H39N5O3.ClH/c1-7-8-17-37-30-24(13-10-16-34-30)27(21-11-9-12-22(18-21)40-6)29(31(37)38)36-32(39)35-28-23(19(2)3)14-15-25(33)26(28)20(4)5;/h9-16,18-20H,7-8,17,33H2,1-6H3,(H2,35,36,39);1H
InChIKeyHALGUFCFUQNPBN-UHFFFAOYSA-N
MW578.16 g/mol
LogP7.77
Rot. Bonds9

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

1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride (PubChem CID 45265749) has the molecular formula C32H40ClN5O3 and a molecular weight of 578.16 g/mol. Its IUPAC name is 1-[3-amino-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 Name1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride
PubChem CID45265749
Molecular FormulaC32H40ClN5O3
Molecular Weight578.16 g/mol
Exact Mass577.28
IUPAC Name1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride
SMILESCCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
InChIInChI=1S/C32H39N5O3.ClH/c1-7-8-17-37-30-24(13-10-16-34-30)27(21-11-9-12-22(18-21)40-6)29(31(37)38)36-32(39)35-28-23(19(2)3)14-15-25(33)26(28)20(4)5;/h9-16,18-20H,7-8,17,33H2,1-6H3,(H2,35,36,39);1H
InChIKeyHALGUFCFUQNPBN-UHFFFAOYSA-N
XLogP7.77
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.16
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-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-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride (CID 45265749) is 1-[3-amino-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-[3-amino-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-[3-amino-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)ccc(N)c2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl.
What is the InChIKey of 1-[3-amino-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 HALGUFCFUQNPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3.ClH/c1-7-8-17-37-30-24(13-10-16-34-30)27(21-11-9-12-22(18-21)40-6)29(31(37)38)36-32(39)35-28-23(19(2)3)14-15-25(33)26(28)20(4)5;/h9-16,18-20H,7-8,17,33H2,1-6H3,(H2,35,36,39);1H.
What are the key properties of 1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride?
1-[3-amino-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 578.16 g/mol, XLogP of 7.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-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 45265749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).