tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C25H34N4O2 — CID 67410230

IUPACtert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCc1cnn(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1
InChIInChI=1S/C25H34N4O2/c1-18-14-26-29(15-18)20-6-7-21-19(13-20)5-8-22(21)28-16-25(17-28)9-11-27(12-10-25)23(30)31-24(2,3)4/h6-7,13-15,22H,5,8-12,16-17H2,1-4H3/t22-/m1/s1
InChIKeyMDHOFHMNRBKHPY-JOCHJYFZSA-N
MW422.57 g/mol
LogP4.50
Rot. Bonds2

About tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 67410230) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID67410230
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Nametert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCc1cnn(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1
InChIInChI=1S/C25H34N4O2/c1-18-14-26-29(15-18)20-6-7-21-19(13-20)5-8-22(21)28-16-25(17-28)9-11-27(12-10-25)23(30)31-24(2,3)4/h6-7,13-15,22H,5,8-12,16-17H2,1-4H3/t22-/m1/s1
InChIKeyMDHOFHMNRBKHPY-JOCHJYFZSA-N
XLogP4.50
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 67410230) is tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is Cc1cnn(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1.
What is the InChIKey of tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is MDHOFHMNRBKHPY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-18-14-26-29(15-18)20-6-7-21-19(13-20)5-8-22(21)28-16-25(17-28)9-11-27(12-10-25)23(30)31-24(2,3)4/h6-7,13-15,22H,5,8-12,16-17H2,1-4H3/t22-/m1/s1.
What are the key properties of tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R)-5-(4-methylpyrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 67410230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).