1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

C36H40Cl2N8O2 — CID 91346921

IUPAC1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESCc1ccc(Cl)c(NC(=O)NCCc2ccc3c(n2)NCC(c2ccc(Cl)c(NC(=O)NCCc4ccc5c(n4)NCCC5)c2C)C3)c1
InChIInChI=1S/C36H40Cl2N8O2/c1-21-5-11-29(37)31(18-21)45-35(47)40-16-13-27-9-7-24-19-25(20-42-34(24)44-27)28-10-12-30(38)32(22(28)2)46-36(48)41-17-14-26-8-6-23-4-3-15-39-33(23)43-26/h5-12,18,25H,3-4,13-17,19-20H2,1-2H3,(H,39,43)(H,42,44)(H2,40,45,47)(H2,41,46,48)
InChIKeyRHYGPTCLFBVBJN-UHFFFAOYSA-N
MW687.68 g/mol
LogP7.24
Rot. Bonds9

About 1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (PubChem CID 91346921) has the molecular formula C36H40Cl2N8O2 and a molecular weight of 687.68 g/mol. Its IUPAC name is 1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
PubChem CID91346921
Molecular FormulaC36H40Cl2N8O2
Molecular Weight687.68 g/mol
Exact Mass686.27
IUPAC Name1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESCc1ccc(Cl)c(NC(=O)NCCc2ccc3c(n2)NCC(c2ccc(Cl)c(NC(=O)NCCc4ccc5c(n4)NCCC5)c2C)C3)c1
InChIInChI=1S/C36H40Cl2N8O2/c1-21-5-11-29(37)31(18-21)45-35(47)40-16-13-27-9-7-24-19-25(20-42-34(24)44-27)28-10-12-30(38)32(22(28)2)46-36(48)41-17-14-26-8-6-23-4-3-15-39-33(23)43-26/h5-12,18,25H,3-4,13-17,19-20H2,1-2H3,(H,39,43)(H,42,44)(H2,40,45,47)(H2,41,46,48)
InChIKeyRHYGPTCLFBVBJN-UHFFFAOYSA-N
XLogP7.24
TPSA132.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.68
LogP ≤ 57.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea with MolForge

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Related Compounds

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1-[2-Chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The IUPAC name of 1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (CID 91346921) is 1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The canonical SMILES for 1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is Cc1ccc(Cl)c(NC(=O)NCCc2ccc3c(n2)NCC(c2ccc(Cl)c(NC(=O)NCCc4ccc5c(n4)NCCC5)c2C)C3)c1.
What is the InChIKey of 1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The InChIKey is RHYGPTCLFBVBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Cl2N8O2/c1-21-5-11-29(37)31(18-21)45-35(47)40-16-13-27-9-7-24-19-25(20-42-34(24)44-27)28-10-12-30(38)32(22(28)2)46-36(48)41-17-14-26-8-6-23-4-3-15-39-33(23)43-26/h5-12,18,25H,3-4,13-17,19-20H2,1-2H3,(H,39,43)(H,42,44)(H2,40,45,47)(H2,41,46,48).
What are the key properties of 1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea has a molecular weight of 687.68 g/mol, XLogP of 7.24, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-3-[7-[2-[(2-chloro-5-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-2-methylphenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is sourced from PubChem (CID 91346921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).