1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate

C28H32Cl2N4O3 — CID 142348358

IUPAC1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1CC2(C1)CN(CCCc1ccc3cccnc3n1)C2.Clc1cccc(Cl)c1
InChIInChI=1S/C22H28N4O3.C6H4Cl2/c1-29-19(27)8-10-24-21(28)17-12-22(13-17)14-26(15-22)11-3-5-18-7-6-16-4-2-9-23-20(16)25-18;7-5-2-1-3-6(8)4-5/h2,4,6-7,9,17H,3,5,8,10-15H2,1H3,(H,24,28);1-4H
InChIKeyCURLNIVMYLTDFZ-UHFFFAOYSA-N
MW543.50 g/mol
LogP4.95
Rot. Bonds8

About 1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate

1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate (PubChem CID 142348358) has the molecular formula C28H32Cl2N4O3 and a molecular weight of 543.50 g/mol. Its IUPAC name is 1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate.

Molecular Properties

Compound Name1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate
PubChem CID142348358
Molecular FormulaC28H32Cl2N4O3
Molecular Weight543.50 g/mol
Exact Mass542.19
IUPAC Name1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1CC2(C1)CN(CCCc1ccc3cccnc3n1)C2.Clc1cccc(Cl)c1
InChIInChI=1S/C22H28N4O3.C6H4Cl2/c1-29-19(27)8-10-24-21(28)17-12-22(13-17)14-26(15-22)11-3-5-18-7-6-16-4-2-9-23-20(16)25-18;7-5-2-1-3-6(8)4-5/h2,4,6-7,9,17H,3,5,8,10-15H2,1H3,(H,24,28);1-4H
InChIKeyCURLNIVMYLTDFZ-UHFFFAOYSA-N
XLogP4.95
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate?
The IUPAC name of 1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate (CID 142348358) is 1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate.
What is the SMILES notation for 1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate?
The canonical SMILES for 1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate is COC(=O)CCNC(=O)C1CC2(C1)CN(CCCc1ccc3cccnc3n1)C2.Clc1cccc(Cl)c1.
What is the InChIKey of 1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate?
The InChIKey is CURLNIVMYLTDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.C6H4Cl2/c1-29-19(27)8-10-24-21(28)17-12-22(13-17)14-26(15-22)11-3-5-18-7-6-16-4-2-9-23-20(16)25-18;7-5-2-1-3-6(8)4-5/h2,4,6-7,9,17H,3,5,8,10-15H2,1H3,(H,24,28);1-4H.
What are the key properties of 1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate?
1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate has a molecular weight of 543.50 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichlorobenzene;methyl 3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate is sourced from PubChem (CID 142348358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).