tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

C29H31N5O3 — CID 174159330

IUPACtert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(c1)CN=C3Nc1nn(C)cc1C)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C29H31N5O3/c1-16-7-10-23-21(11-16)29(26(35)34(23)27(36)37-28(3,4)5)13-22(29)18-8-9-20-19(12-18)14-30-25(20)31-24-17(2)15-33(6)32-24/h7-12,15,22H,13-14H2,1-6H3,(H,30,31,32)/t22-,29-/m0/s1
InChIKeyYFCFLIBTWIFSRZ-ZTOMLWHTSA-N
MW497.60 g/mol
LogP5.12
Rot. Bonds2

About tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 174159330) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
PubChem CID174159330
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Nametert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(c1)CN=C3Nc1nn(C)cc1C)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C29H31N5O3/c1-16-7-10-23-21(11-16)29(26(35)34(23)27(36)37-28(3,4)5)13-22(29)18-8-9-20-19(12-18)14-30-25(20)31-24-17(2)15-33(6)32-24/h7-12,15,22H,13-14H2,1-6H3,(H,30,31,32)/t22-,29-/m0/s1
InChIKeyYFCFLIBTWIFSRZ-ZTOMLWHTSA-N
XLogP5.12
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 174159413
tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 174159244
tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 174159245
tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 166129160
tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 170520798
tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 123491588
(2S)-2-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
CID 174159570
2-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
CID 174218287
tert-butyl (1R,2S)-5'-methoxy-2-[3-[(5-methoxy-6-morpholin-4-yl-2-propan-2-ylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 166128567
tert-butyl (1R,2S)-2-[3-[[5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 166129108
tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 171506898
tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate
CID 139259484

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 174159330) is tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is Cc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(c1)CN=C3Nc1nn(C)cc1C)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The InChIKey is YFCFLIBTWIFSRZ-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-16-7-10-23-21(11-16)29(26(35)34(23)27(36)37-28(3,4)5)13-22(29)18-8-9-20-19(12-18)14-30-25(20)31-24-17(2)15-33(6)32-24/h7-12,15,22H,13-14H2,1-6H3,(H,30,31,32)/t22-,29-/m0/s1.
What are the key properties of tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 174159330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).