(5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one

C36H34N4O — CID 155602852

IUPAC(5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccc3c(c2)c(C2CC2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2
InChIInChI=1S/C36H34N4O/c41-34-35(20-22-37-25-35)21-23-39(34)30-18-19-32-31(24-30)33(26-16-17-26)38-40(32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,18-19,24,26,37H,16-17,20-23,25H2/t35-/m0/s1
InChIKeyGDPCSQPOASDNCL-DHUJRADRSA-N
MW538.70 g/mol
LogP6.47
Rot. Bonds6

About (5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 155602852) has the molecular formula C36H34N4O and a molecular weight of 538.70 g/mol. Its IUPAC name is (5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID155602852
Molecular FormulaC36H34N4O
Molecular Weight538.70 g/mol
Exact Mass538.27
IUPAC Name(5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccc3c(c2)c(C2CC2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2
InChIInChI=1S/C36H34N4O/c41-34-35(20-22-37-25-35)21-23-39(34)30-18-19-32-31(24-30)33(26-16-17-26)38-40(32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,18-19,24,26,37H,16-17,20-23,25H2/t35-/m0/s1
InChIKeyGDPCSQPOASDNCL-DHUJRADRSA-N
XLogP6.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2'S,3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486175
(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486197
(2'S,3R)-2'-[3-[(E)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486236
(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486167
(2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486237
(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 58486258
1-{4-[1-(3-aminomethylphenyl)-3-methyl-1H-indazol-6-yl]phenyl}pyrrolidin-2-one
CID 24774292
US9907800, Example A176
CID 118886840
US12358907, Example 2
CID 154598032
US12358907, Example 134
CID 154598084
US12358907, Example 101
CID 154598110
Glucocorticoid receptor modulator-1
CID 154598160

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one (CID 155602852) is (5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(c2ccc3c(c2)c(C2CC2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2.
What is the InChIKey of (5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is GDPCSQPOASDNCL-DHUJRADRSA-N. The full InChI is InChI=1S/C36H34N4O/c41-34-35(20-22-37-25-35)21-23-39(34)30-18-19-32-31(24-30)33(26-16-17-26)38-40(32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,18-19,24,26,37H,16-17,20-23,25H2/t35-/m0/s1.
What are the key properties of (5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 538.70 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-cyclopropyl-1-tritylindazol-5-yl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 155602852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).