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

C35H45N5O3 — CID 22105929

IUPAC1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCCCNC)c2)c2cccnc21
InChIInChI=1S/C35H45N5O3/c1-7-8-20-40-33-29(17-11-19-37-33)30(25-13-9-14-26(22-25)43-21-12-18-36-6)32(34(40)41)39-35(42)38-31-27(23(2)3)15-10-16-28(31)24(4)5/h9-11,13-17,19,22-24,36H,7-8,12,18,20-21H2,1-6H3,(H2,38,39,42)
InChIKeyPURFAROKPZPCIB-UHFFFAOYSA-N
MW583.78 g/mol
LogP7.74
Rot. Bonds13

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

1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 22105929) has the molecular formula C35H45N5O3 and a molecular weight of 583.78 g/mol. Its IUPAC name is 1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID22105929
Molecular FormulaC35H45N5O3
Molecular Weight583.78 g/mol
Exact Mass583.35
IUPAC Name1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCCCNC)c2)c2cccnc21
InChIInChI=1S/C35H45N5O3/c1-7-8-20-40-33-29(17-11-19-37-33)30(25-13-9-14-26(22-25)43-21-12-18-36-6)32(34(40)41)39-35(42)38-31-27(23(2)3)15-10-16-28(31)24(4)5/h9-11,13-17,19,22-24,36H,7-8,12,18,20-21H2,1-6H3,(H2,38,39,42)
InChIKeyPURFAROKPZPCIB-UHFFFAOYSA-N
XLogP7.74
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 57.74
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-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 22105929) is 1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCCCNC)c2)c2cccnc21.
What is the InChIKey of 1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is PURFAROKPZPCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O3/c1-7-8-20-40-33-29(17-11-19-37-33)30(25-13-9-14-26(22-25)43-21-12-18-36-6)32(34(40)41)39-35(42)38-31-27(23(2)3)15-10-16-28(31)24(4)5/h9-11,13-17,19,22-24,36H,7-8,12,18,20-21H2,1-6H3,(H2,38,39,42).
What are the key properties of 1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 583.78 g/mol, XLogP of 7.74, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butyl-4-[3-[3-(methylamino)propoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 22105929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).