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

C35H43ClN4O3 — CID 67631086

IUPAC1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2cccc(OCCCCCl)c2)c2cccnc2[nH]c1=O
InChIInChI=1S/C35H43ClN4O3/c1-6-7-20-40(35(42)38-31-27(23(2)3)15-11-16-28(31)24(4)5)32-30(29-17-12-19-37-33(29)39-34(32)41)25-13-10-14-26(22-25)43-21-9-8-18-36/h10-17,19,22-24H,6-9,18,20-21H2,1-5H3,(H,38,42)(H,37,39,41)
InChIKeyPKCNYTPPWYYQSN-UHFFFAOYSA-N
MW603.21 g/mol
LogP9.07
Rot. Bonds13

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

1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 67631086) has the molecular formula C35H43ClN4O3 and a molecular weight of 603.21 g/mol. Its IUPAC name is 1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID67631086
Molecular FormulaC35H43ClN4O3
Molecular Weight603.21 g/mol
Exact Mass602.30
IUPAC Name1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2cccc(OCCCCCl)c2)c2cccnc2[nH]c1=O
InChIInChI=1S/C35H43ClN4O3/c1-6-7-20-40(35(42)38-31-27(23(2)3)15-11-16-28(31)24(4)5)32-30(29-17-12-19-37-33(29)39-34(32)41)25-13-10-14-26(22-25)43-21-9-8-18-36/h10-17,19,22-24H,6-9,18,20-21H2,1-5H3,(H,38,42)(H,37,39,41)
InChIKeyPKCNYTPPWYYQSN-UHFFFAOYSA-N
XLogP9.07
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.21
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 67631086) is 1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2cccc(OCCCCCl)c2)c2cccnc2[nH]c1=O.
What is the InChIKey of 1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is PKCNYTPPWYYQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O3/c1-6-7-20-40(35(42)38-31-27(23(2)3)15-11-16-28(31)24(4)5)32-30(29-17-12-19-37-33(29)39-34(32)41)25-13-10-14-26(22-25)43-21-9-8-18-36/h10-17,19,22-24H,6-9,18,20-21H2,1-5H3,(H,38,42)(H,37,39,41).
What are the key properties of 1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 603.21 g/mol, XLogP of 9.07, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[4-[3-(4-chlorobutoxy)phenyl]-2-oxo-1H-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 67631086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).