tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate

C34H36ClN5O7 — CID 121247968

IUPACtert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate
SMILESCOCCC(C(=O)Nc1ccc2c(=O)n(C)n(C(=O)OC(C)(C)C)c2c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC1(CC1)NC2=O
InChIInChI=1S/C34H36ClN5O7/c1-33(2,3)47-32(45)40-27-15-21(8-9-22(27)31(44)38(40)4)36-30(43)26(10-13-46-5)39-18-25-24(16-28(39)41)23-14-20(35)7-6-19(23)17-34(11-12-34)37-29(25)42/h6-9,14-16,18,26H,10-13,17H2,1-5H3,(H,36,43)(H,37,42)
InChIKeyXLUNRRURCKLWKB-UHFFFAOYSA-N
MW662.14 g/mol
LogP4.64
Rot. Bonds6

About tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate

tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate (PubChem CID 121247968) has the molecular formula C34H36ClN5O7 and a molecular weight of 662.14 g/mol. Its IUPAC name is tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate
PubChem CID121247968
Molecular FormulaC34H36ClN5O7
Molecular Weight662.14 g/mol
Exact Mass661.23
IUPAC Nametert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate
SMILESCOCCC(C(=O)Nc1ccc2c(=O)n(C)n(C(=O)OC(C)(C)C)c2c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC1(CC1)NC2=O
InChIInChI=1S/C34H36ClN5O7/c1-33(2,3)47-32(45)40-27-15-21(8-9-22(27)31(44)38(40)4)36-30(43)26(10-13-46-5)39-18-25-24(16-28(39)41)23-14-20(35)7-6-19(23)17-34(11-12-34)37-29(25)42/h6-9,14-16,18,26H,10-13,17H2,1-5H3,(H,36,43)(H,37,42)
InChIKeyXLUNRRURCKLWKB-UHFFFAOYSA-N
XLogP4.64
TPSA142.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.14
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate (CID 121247968) is tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate is COCCC(C(=O)Nc1ccc2c(=O)n(C)n(C(=O)OC(C)(C)C)c2c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC1(CC1)NC2=O.
What is the InChIKey of tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate?
The InChIKey is XLUNRRURCKLWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN5O7/c1-33(2,3)47-32(45)40-27-15-21(8-9-22(27)31(44)38(40)4)36-30(43)26(10-13-46-5)39-18-25-24(16-28(39)41)23-14-20(35)7-6-19(23)17-34(11-12-34)37-29(25)42/h6-9,14-16,18,26H,10-13,17H2,1-5H3,(H,36,43)(H,37,42).
What are the key properties of tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate?
tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate has a molecular weight of 662.14 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate is sourced from PubChem (CID 121247968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).