tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C33H35ClN4O6 — CID 142469046

IUPACtert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCOc1ccc(COc2cccc(OC)c2-c2cc3ncnc4c3c(c2Cl)OC[C@@H]2CN(C(=O)OC(C)(C)C)CCN42)cc1
InChIInChI=1S/C33H35ClN4O6/c1-33(2,3)44-32(39)37-13-14-38-21(16-37)18-43-30-28-24(35-19-36-31(28)38)15-23(29(30)34)27-25(41-5)7-6-8-26(27)42-17-20-9-11-22(40-4)12-10-20/h6-12,15,19,21H,13-14,16-18H2,1-5H3/t21-/m0/s1
InChIKeyIJGVURAPIGMRER-NRFANRHFSA-N
MW619.12 g/mol
LogP6.36
Rot. Bonds6

About tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 142469046) has the molecular formula C33H35ClN4O6 and a molecular weight of 619.12 g/mol. Its IUPAC name is tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
PubChem CID142469046
Molecular FormulaC33H35ClN4O6
Molecular Weight619.12 g/mol
Exact Mass618.22
IUPAC Nametert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCOc1ccc(COc2cccc(OC)c2-c2cc3ncnc4c3c(c2Cl)OC[C@@H]2CN(C(=O)OC(C)(C)C)CCN42)cc1
InChIInChI=1S/C33H35ClN4O6/c1-33(2,3)44-32(39)37-13-14-38-21(16-37)18-43-30-28-24(35-19-36-31(28)38)15-23(29(30)34)27-25(41-5)7-6-8-26(27)42-17-20-9-11-22(40-4)12-10-20/h6-12,15,19,21H,13-14,16-18H2,1-5H3/t21-/m0/s1
InChIKeyIJGVURAPIGMRER-NRFANRHFSA-N
XLogP6.36
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate with MolForge

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Related Compounds

tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
1-[(7S)-11-chloro-12-(2-chloro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]ethanone
CID 142469031
tert-butyl (7R)-13-bromo-12-chloro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene-5-carboxylate
CID 142468982
1-[(7S)-11-chloro-12-(4-fluoro-2-methylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 146461249
1-[(7S)-11-chloro-12-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 146461342
1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]propan-1-one
CID 163321831
1-[(7S)-11-chloro-12-(1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 146461288
tert-butyl (7S)-11-chloro-13-fluoro-12-(6-fluoro-2-methyl-3-nitrophenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 153361572
tert-butyl (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 159252985
tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 146251107
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-methoxyphenyl)-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869385
(E)-1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 142469036

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 142469046) is tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is COc1ccc(COc2cccc(OC)c2-c2cc3ncnc4c3c(c2Cl)OC[C@@H]2CN(C(=O)OC(C)(C)C)CCN42)cc1.
What is the InChIKey of tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The InChIKey is IJGVURAPIGMRER-NRFANRHFSA-N. The full InChI is InChI=1S/C33H35ClN4O6/c1-33(2,3)44-32(39)37-13-14-38-21(16-37)18-43-30-28-24(35-19-36-31(28)38)15-23(29(30)34)27-25(41-5)7-6-8-26(27)42-17-20-9-11-22(40-4)12-10-20/h6-12,15,19,21H,13-14,16-18H2,1-5H3/t21-/m0/s1.
What are the key properties of tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 619.12 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 142469046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).