tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C42H60Cl2N8O4 — CID 166542888

IUPACtert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1c(-c2c(Cl)c(Cl)cc3c2cnn3C2CCCCO2)c(N2CC[C@@H](CN3CCN(C4COC4)CC3)CC2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C42H60Cl2N8O4/c1-27-35(36-31-21-45-52(34-9-7-8-16-55-34)33(31)17-32(43)37(36)44)38(46-51(27)29-19-42(20-29)25-49(26-42)39(53)56-40(2,3)4)50-11-10-28(18-41(50,5)6)22-47-12-14-48(15-13-47)30-23-54-24-30/h17,21,28-30,34H,7-16,18-20,22-26H2,1-6H3/t28-,34?/m1/s1
InChIKeyCIPUIFARVLOTOZ-JSAORFSISA-N
MW811.90 g/mol
LogP7.80
Rot. Bonds7

About tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166542888) has the molecular formula C42H60Cl2N8O4 and a molecular weight of 811.90 g/mol. Its IUPAC name is tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166542888
Molecular FormulaC42H60Cl2N8O4
Molecular Weight811.90 g/mol
Exact Mass810.41
IUPAC Nametert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1c(-c2c(Cl)c(Cl)cc3c2cnn3C2CCCCO2)c(N2CC[C@@H](CN3CCN(C4COC4)CC3)CC2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C42H60Cl2N8O4/c1-27-35(36-31-21-45-52(34-9-7-8-16-55-34)33(31)17-32(43)37(36)44)38(46-51(27)29-19-42(20-29)25-49(26-42)39(53)56-40(2,3)4)50-11-10-28(18-41(50,5)6)22-47-12-14-48(15-13-47)30-23-54-24-30/h17,21,28-30,34H,7-16,18-20,22-26H2,1-6H3/t28-,34?/m1/s1
InChIKeyCIPUIFARVLOTOZ-JSAORFSISA-N
XLogP7.80
TPSA93.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.90
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542766
tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542949
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264998
1-[4-[3-[(4R)-4-[(2-acetyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)methyl]-2,2-dimethylpiperidin-1-yl]-4-(5,6-dichloro-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 167265101
tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 167265827
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264997
1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 167264942
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[(4R)-2,2-dimethyl-4-[[2-(oxetan-3-yl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 167265042
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
tert-butyl 6-[2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethoxycarbonylamino]-6-methyl-1,4-oxazepane-4-carboxylate
CID 177330570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166542888) is tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1c(-c2c(Cl)c(Cl)cc3c2cnn3C2CCCCO2)c(N2CC[C@@H](CN3CCN(C4COC4)CC3)CC2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is CIPUIFARVLOTOZ-JSAORFSISA-N. The full InChI is InChI=1S/C42H60Cl2N8O4/c1-27-35(36-31-21-45-52(34-9-7-8-16-55-34)33(31)17-32(43)37(36)44)38(46-51(27)29-19-42(20-29)25-49(26-42)39(53)56-40(2,3)4)50-11-10-28(18-41(50,5)6)22-47-12-14-48(15-13-47)30-23-54-24-30/h17,21,28-30,34H,7-16,18-20,22-26H2,1-6H3/t28-,34?/m1/s1.
What are the key properties of tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 811.90 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166542888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).