methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate

C36H34N6O4 — CID 67503711

IUPACmethyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3n(c2-c2ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cn1
InChIInChI=1S/C36H34N6O4/c1-35(2,3)46-34(44)41-36(18-8-19-36)24-15-12-22(13-16-24)30-29(23-14-17-27(38-21-23)33(43)45-4)40-32-25-9-5-6-10-26(25)39-31-28(42(30)32)11-7-20-37-31/h5-7,9-17,20-21H,8,18-19H2,1-4H3,(H,37,39)(H,41,44)
InChIKeyIQBKOVFMVLVDLT-UHFFFAOYSA-N
MW614.71 g/mol
LogP7.41
Rot. Bonds5

About methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate

methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate (PubChem CID 67503711) has the molecular formula C36H34N6O4 and a molecular weight of 614.71 g/mol. Its IUPAC name is methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate
PubChem CID67503711
Molecular FormulaC36H34N6O4
Molecular Weight614.71 g/mol
Exact Mass614.26
IUPAC Namemethyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3n(c2-c2ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cn1
InChIInChI=1S/C36H34N6O4/c1-35(2,3)46-34(44)41-36(18-8-19-36)24-15-12-22(13-16-24)30-29(23-14-17-27(38-21-23)33(43)45-4)40-32-25-9-5-6-10-26(25)39-31-28(42(30)32)11-7-20-37-31/h5-7,9-17,20-21H,8,18-19H2,1-4H3,(H,37,39)(H,41,44)
InChIKeyIQBKOVFMVLVDLT-UHFFFAOYSA-N
XLogP7.41
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate with MolForge

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Related Compounds

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Methyl 3-(5-fluoro-3-pyridinyl)-2-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyridine-5-carboxylate
CID 67446850
[1-[2-Fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] carbamate
CID 67516417
[1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate
CID 123384793
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CID 21984036

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate (CID 67503711) is methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2nc3n(c2-c2ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cn1.
What is the InChIKey of methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate?
The InChIKey is IQBKOVFMVLVDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O4/c1-35(2,3)46-34(44)41-36(18-8-19-36)24-15-12-22(13-16-24)30-29(23-14-17-27(38-21-23)33(43)45-4)40-32-25-9-5-6-10-26(25)39-31-28(42(30)32)11-7-20-37-31/h5-7,9-17,20-21H,8,18-19H2,1-4H3,(H,37,39)(H,41,44).
What are the key properties of methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate?
methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate has a molecular weight of 614.71 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 67503711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).