2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile

C38H37N9O3 — CID 122588854

IUPAC2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile
SMILESCOc1cc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc23)ccc1C#N
InChIInChI=1S/C38H37N9O3/c1-44-24-40-36(43-44)27-5-3-25(4-6-27)26-11-15-46(16-12-26)34(48)22-45-17-13-38(23-45)14-18-47(37(38)49)30-9-10-32-31(20-30)35(42-41-32)28-7-8-29(21-39)33(19-28)50-2/h3-11,19-20,24H,12-18,22-23H2,1-2H3,(H,41,42)/t38-/m0/s1
InChIKeyGAXAFTQHTHBBPG-LHEWISCISA-N
MW667.77 g/mol
LogP4.65
Rot. Bonds7

About 2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile

2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile (PubChem CID 122588854) has the molecular formula C38H37N9O3 and a molecular weight of 667.77 g/mol. Its IUPAC name is 2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile
PubChem CID122588854
Molecular FormulaC38H37N9O3
Molecular Weight667.77 g/mol
Exact Mass667.30
IUPAC Name2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile
SMILESCOc1cc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc23)ccc1C#N
InChIInChI=1S/C38H37N9O3/c1-44-24-40-36(43-44)27-5-3-25(4-6-27)26-11-15-46(16-12-26)34(48)22-45-17-13-38(23-45)14-18-47(37(38)49)30-9-10-32-31(20-30)35(42-41-32)28-7-8-29(21-39)33(19-28)50-2/h3-11,19-20,24H,12-18,22-23H2,1-2H3,(H,41,42)/t38-/m0/s1
InChIKeyGAXAFTQHTHBBPG-LHEWISCISA-N
XLogP4.65
TPSA136.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.77
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile?
The IUPAC name of 2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile (CID 122588854) is 2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile is COc1cc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc23)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile?
The InChIKey is GAXAFTQHTHBBPG-LHEWISCISA-N. The full InChI is InChI=1S/C38H37N9O3/c1-44-24-40-36(43-44)27-5-3-25(4-6-27)26-11-15-46(16-12-26)34(48)22-45-17-13-38(23-45)14-18-47(37(38)49)30-9-10-32-31(20-30)35(42-41-32)28-7-8-29(21-39)33(19-28)50-2/h3-11,19-20,24H,12-18,22-23H2,1-2H3,(H,41,42)/t38-/m0/s1.
What are the key properties of 2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile?
2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile has a molecular weight of 667.77 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[5-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]benzonitrile is sourced from PubChem (CID 122588854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).