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

C39H55Cl2N7O4 — CID 166542766

IUPACtert-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
SMILESCc1c(-c2c(Cl)c(Cl)cc3c2cnn3C2CCCCO2)c(N2CC[C@@H](CN3CCOCC3)CC2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C39H55Cl2N7O4/c1-25-32(33-28-21-42-48(31-9-7-8-14-51-31)30(28)17-29(40)34(33)41)35(46-11-10-26(18-38(46,5)6)22-44-12-15-50-16-13-44)43-47(25)27-19-39(20-27)23-45(24-39)36(49)52-37(2,3)4/h17,21,26-27,31H,7-16,18-20,22-24H2,1-6H3/t26-,31?/m1/s1
InChIKeyXUHMDTORNDRNQN-SYQKMTEESA-N
MW756.82 g/mol
LogP8.11
Rot. Bonds6

About 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

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 (PubChem CID 166542766) has the molecular formula C39H55Cl2N7O4 and a molecular weight of 756.82 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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166542766
Molecular FormulaC39H55Cl2N7O4
Molecular Weight756.82 g/mol
Exact Mass755.37
IUPAC Nametert-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
SMILESCc1c(-c2c(Cl)c(Cl)cc3c2cnn3C2CCCCO2)c(N2CC[C@@H](CN3CCOCC3)CC2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C39H55Cl2N7O4/c1-25-32(33-28-21-42-48(31-9-7-8-14-51-31)30(28)17-29(40)34(33)41)35(46-11-10-26(18-38(46,5)6)22-44-12-15-50-16-13-44)43-47(25)27-19-39(20-27)23-45(24-39)36(49)52-37(2,3)4/h17,21,26-27,31H,7-16,18-20,22-24H2,1-6H3/t26-,31?/m1/s1
InChIKeyXUHMDTORNDRNQN-SYQKMTEESA-N
XLogP8.11
TPSA90.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.82
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 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-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542888
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
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264997
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 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
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-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 175807253
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 156501381
tert-butyl 6-[3-bromo-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792253

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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166542766) is 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.
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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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](CN3CCOCC3)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-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is XUHMDTORNDRNQN-SYQKMTEESA-N. The full InChI is InChI=1S/C39H55Cl2N7O4/c1-25-32(33-28-21-42-48(31-9-7-8-14-51-31)30(28)17-29(40)34(33)41)35(46-11-10-26(18-38(46,5)6)22-44-12-15-50-16-13-44)43-47(25)27-19-39(20-27)23-45(24-39)36(49)52-37(2,3)4/h17,21,26-27,31H,7-16,18-20,22-24H2,1-6H3/t26-,31?/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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 756.82 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166542766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).