dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate

C31H30N4O6 — CID 57106393

IUPACdimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(=O)OC)c1
InChIInChI=1S/C31H30N4O6/c1-39-29(36)21-15-22(30(37)40-2)17-24(16-21)33-31(38)34-28-10-9-25(26-5-3-4-6-27(26)28)20-7-8-23(32-18-20)19-35-11-13-41-14-12-35/h3-10,15-18H,11-14,19H2,1-2H3,(H2,33,34,38)
InChIKeyKCSIVKUACGHGPH-UHFFFAOYSA-N
MW554.60 g/mol
LogP4.95
Rot. Bonds7

About dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate (PubChem CID 57106393) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate
PubChem CID57106393
Molecular FormulaC31H30N4O6
Molecular Weight554.60 g/mol
Exact Mass554.22
IUPAC Namedimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(=O)OC)c1
InChIInChI=1S/C31H30N4O6/c1-39-29(36)21-15-22(30(37)40-2)17-24(16-21)33-31(38)34-28-10-9-25(26-5-3-4-6-27(26)28)20-7-8-23(32-18-20)19-35-11-13-41-14-12-35/h3-10,15-18H,11-14,19H2,1-2H3,(H2,33,34,38)
InChIKeyKCSIVKUACGHGPH-UHFFFAOYSA-N
XLogP4.95
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate (CID 57106393) is dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate?
The InChIKey is KCSIVKUACGHGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-39-29(36)21-15-22(30(37)40-2)17-24(16-21)33-31(38)34-28-10-9-25(26-5-3-4-6-27(26)28)20-7-8-23(32-18-20)19-35-11-13-41-14-12-35/h3-10,15-18H,11-14,19H2,1-2H3,(H2,33,34,38).
What are the key properties of dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate has a molecular weight of 554.60 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 57106393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).