1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea

C39H51N5O4 — CID 174382277

IUPAC1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCn1c(=O)c(N(C(N)=O)c2c(C(C)C)cc(O)cc2C(C)C)c(-c2cccc(OCCCC3CCCNC3)c2)c2cccnc21
InChIInChI=1S/C39H51N5O4/c1-6-7-19-43-37-31(16-10-18-42-37)34(28-14-8-15-30(21-28)48-20-11-13-27-12-9-17-41-24-27)36(38(43)46)44(39(40)47)35-32(25(2)3)22-29(45)23-33(35)26(4)5/h8,10,14-16,18,21-23,25-27,41,45H,6-7,9,11-13,17,19-20,24H2,1-5H3,(H2,40,47)
InChIKeyJPIJAQNSXREOIL-UHFFFAOYSA-N
MW653.87 g/mol
LogP8.19
Rot. Bonds13

About 1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea

1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 174382277) has the molecular formula C39H51N5O4 and a molecular weight of 653.87 g/mol. Its IUPAC name is 1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea
PubChem CID174382277
Molecular FormulaC39H51N5O4
Molecular Weight653.87 g/mol
Exact Mass653.39
IUPAC Name1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCn1c(=O)c(N(C(N)=O)c2c(C(C)C)cc(O)cc2C(C)C)c(-c2cccc(OCCCC3CCCNC3)c2)c2cccnc21
InChIInChI=1S/C39H51N5O4/c1-6-7-19-43-37-31(16-10-18-42-37)34(28-14-8-15-30(21-28)48-20-11-13-27-12-9-17-41-24-27)36(38(43)46)44(39(40)47)35-32(25(2)3)22-29(45)23-33(35)26(4)5/h8,10,14-16,18,21-23,25-27,41,45H,6-7,9,11-13,17,19-20,24H2,1-5H3,(H2,40,47)
InChIKeyJPIJAQNSXREOIL-UHFFFAOYSA-N
XLogP8.19
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.87
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-butyl-4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-1-[2,6-di(propan-2-yl)phenyl]urea
CID 142630630
N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide
CID 174381985
1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea
CID 18467086
1-[2,6-di(propan-2-yl)phenyl]-3-[4-[3-(2-hydroxyethoxy)phenyl]-2-oxo-1-pent-4-enyl-1,8-naphthyridin-3-yl]urea
CID 22105959
1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 22106163
1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-enyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea
CID 22106253
1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-(2,4,6-trimethoxyphenyl)urea
CID 139946697
1-[1-(cyclopropylmethyl)-2-oxo-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 22106244
1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea
CID 22105973
[3-(3-piperidin-3-ylpropoxy)phenyl] acetate
CID 67740923
1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 22105963
1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]urea
CID 22106162

Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea (CID 174382277) is 1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea is CCCCn1c(=O)c(N(C(N)=O)c2c(C(C)C)cc(O)cc2C(C)C)c(-c2cccc(OCCCC3CCCNC3)c2)c2cccnc21.
What is the InChIKey of 1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is JPIJAQNSXREOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O4/c1-6-7-19-43-37-31(16-10-18-42-37)34(28-14-8-15-30(21-28)48-20-11-13-27-12-9-17-41-24-27)36(38(43)46)44(39(40)47)35-32(25(2)3)22-29(45)23-33(35)26(4)5/h8,10,14-16,18,21-23,25-27,41,45H,6-7,9,11-13,17,19-20,24H2,1-5H3,(H2,40,47).
What are the key properties of 1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea?
1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 653.87 g/mol, XLogP of 8.19, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butyl-2-oxo-4-[3-(3-piperidin-3-ylpropoxy)phenyl]-1,8-naphthyridin-3-yl]-1-[4-hydroxy-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 174382277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).