methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate

C28H36N4O5 — CID 18406693

IUPACmethyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)n1C
InChIInChI=1S/C28H36N4O5/c1-28(2,3)24-18-22(25(31(24)4)26(33)35-5)30-27(34)29-21-10-11-23(20-9-7-6-8-19(20)21)37-17-14-32-12-15-36-16-13-32/h6-11,18H,12-17H2,1-5H3,(H2,29,30,34)
InChIKeyAFSRNVKUVDCLSW-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.62
Rot. Bonds7

About methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate

methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate (PubChem CID 18406693) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate
PubChem CID18406693
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Namemethyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)n1C
InChIInChI=1S/C28H36N4O5/c1-28(2,3)24-18-22(25(31(24)4)26(33)35-5)30-27(34)29-21-10-11-23(20-9-7-6-8-19(20)21)37-17-14-32-12-15-36-16-13-32/h6-11,18H,12-17H2,1-5H3,(H2,29,30,34)
InChIKeyAFSRNVKUVDCLSW-UHFFFAOYSA-N
XLogP4.62
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 18628987
5-tert-butyl-N-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide
CID 18406650
1-(2-ethoxy-5-trimethylsilylphenyl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 11409584
1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 91075191
N-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
CID 11731461
2-(3-tert-butyl-1-methylpyrazol-5-yl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 44588777
5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide
CID 57419061
1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 15908533
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
CID 57420256
1-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 11180295
2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 57418855
4-(dimethylamino)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553215

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate (CID 18406693) is methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate is COC(=O)c1c(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)n1C.
What is the InChIKey of methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate?
The InChIKey is AFSRNVKUVDCLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-28(2,3)24-18-22(25(31(24)4)26(33)35-5)30-27(34)29-21-10-11-23(20-9-7-6-8-19(20)21)37-17-14-32-12-15-36-16-13-32/h6-11,18H,12-17H2,1-5H3,(H2,29,30,34).
What are the key properties of methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate?
methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate is sourced from PubChem (CID 18406693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).