(5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C39H35N5O — CID 122588917

IUPAC(5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CC[C@]5(CCNC5)C4=O)cc23)cn1
InChIInChI=1S/C39H35N5O/c1-28-17-18-29(26-41-28)36-34-25-33(43-24-22-38(37(43)45)21-23-40-27-38)19-20-35(34)44(42-36)39(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-20,25-26,40H,21-24,27H2,1H3/t38-/m0/s1
InChIKeyOWUCPCMZVQGLHU-LHEWISCISA-N
MW589.74 g/mol
LogP6.96
Rot. Bonds6

About (5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 122588917) has the molecular formula C39H35N5O and a molecular weight of 589.74 g/mol. Its IUPAC name is (5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID122588917
Molecular FormulaC39H35N5O
Molecular Weight589.74 g/mol
Exact Mass589.28
IUPAC Name(5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CC[C@]5(CCNC5)C4=O)cc23)cn1
InChIInChI=1S/C39H35N5O/c1-28-17-18-29(26-41-28)36-34-25-33(43-24-22-38(37(43)45)21-23-40-27-38)19-20-35(34)44(42-36)39(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-20,25-26,40H,21-24,27H2,1H3/t38-/m0/s1
InChIKeyOWUCPCMZVQGLHU-LHEWISCISA-N
XLogP6.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 122588917) is (5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is Cc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CC[C@]5(CCNC5)C4=O)cc23)cn1.
What is the InChIKey of (5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is OWUCPCMZVQGLHU-LHEWISCISA-N. The full InChI is InChI=1S/C39H35N5O/c1-28-17-18-29(26-41-28)36-34-25-33(43-24-22-38(37(43)45)21-23-40-27-38)19-20-35(34)44(42-36)39(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-20,25-26,40H,21-24,27H2,1H3/t38-/m0/s1.
What are the key properties of (5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 589.74 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(6-methyl-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 122588917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).