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

C31H38ClN5O3 — CID 45263327

IUPAC1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride
SMILESCCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccnc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
InChIInChI=1S/C31H37N5O3.ClH/c1-7-8-17-36-29-24(13-10-15-33-29)25(21-11-9-12-22(18-21)39-6)28(30(36)37)35-31(38)34-27-23(19(2)3)14-16-32-26(27)20(4)5;/h9-16,18-20H,7-8,17H2,1-6H3,(H2,34,35,38);1H
InChIKeyCXGSABGLRQYOCH-UHFFFAOYSA-N
MW564.13 g/mol
LogP7.58
Rot. Bonds9

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

1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride (PubChem CID 45263327) has the molecular formula C31H38ClN5O3 and a molecular weight of 564.13 g/mol. Its IUPAC name is 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride
PubChem CID45263327
Molecular FormulaC31H38ClN5O3
Molecular Weight564.13 g/mol
Exact Mass563.27
IUPAC Name1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride
SMILESCCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccnc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
InChIInChI=1S/C31H37N5O3.ClH/c1-7-8-17-36-29-24(13-10-15-33-29)25(21-11-9-12-22(18-21)39-6)28(30(36)37)35-31(38)34-27-23(19(2)3)14-16-32-26(27)20(4)5;/h9-16,18-20H,7-8,17H2,1-6H3,(H2,34,35,38);1H
InChIKeyCXGSABGLRQYOCH-UHFFFAOYSA-N
XLogP7.58
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.13
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride?
The IUPAC name of 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride (CID 45263327) is 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride.
What is the SMILES notation for 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride?
The canonical SMILES for 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride is CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccnc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl.
What is the InChIKey of 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride?
The InChIKey is CXGSABGLRQYOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3.ClH/c1-7-8-17-36-29-24(13-10-15-33-29)25(21-11-9-12-22(18-21)39-6)28(30(36)37)35-31(38)34-27-23(19(2)3)14-16-32-26(27)20(4)5;/h9-16,18-20H,7-8,17H2,1-6H3,(H2,34,35,38);1H.
What are the key properties of 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride?
1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride has a molecular weight of 564.13 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea;hydrochloride is sourced from PubChem (CID 45263327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).