2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one

C39H51N9O3 — CID 154702209

IUPAC2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCC(C)Oc1ccc(C2NNC3CCC(N4CCCC5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C39H51N9O3/c1-26(2)51-34-12-9-30(22-40-34)36-32-21-31(10-11-33(32)42-43-36)48-17-4-15-39(38(48)50)16-20-46(24-39)23-35(49)47-18-13-28(14-19-47)27-5-7-29(8-6-27)37-41-25-45(3)44-37/h5-9,12-13,22,25-26,31-33,36,42-43H,4,10-11,14-21,23-24H2,1-3H3
InChIKeyMLVLLRRDFDCTHJ-UHFFFAOYSA-N
MW693.90 g/mol
LogP3.98
Rot. Bonds8

About 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one

2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 154702209) has the molecular formula C39H51N9O3 and a molecular weight of 693.90 g/mol. Its IUPAC name is 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID154702209
Molecular FormulaC39H51N9O3
Molecular Weight693.90 g/mol
Exact Mass693.41
IUPAC Name2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCC(C)Oc1ccc(C2NNC3CCC(N4CCCC5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C39H51N9O3/c1-26(2)51-34-12-9-30(22-40-34)36-32-21-31(10-11-33(32)42-43-36)48-17-4-15-39(38(48)50)16-20-46(24-39)23-35(49)47-18-13-28(14-19-47)27-5-7-29(8-6-27)37-41-25-45(3)44-37/h5-9,12-13,22,25-26,31-33,36,42-43H,4,10-11,14-21,23-24H2,1-3H3
InChIKeyMLVLLRRDFDCTHJ-UHFFFAOYSA-N
XLogP3.98
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.90
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one (CID 154702209) is 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one is CC(C)Oc1ccc(C2NNC3CCC(N4CCCC5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cn1.
What is the InChIKey of 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is MLVLLRRDFDCTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N9O3/c1-26(2)51-34-12-9-30(22-40-34)36-32-21-31(10-11-33(32)42-43-36)48-17-4-15-39(38(48)50)16-20-46(24-39)23-35(49)47-18-13-28(14-19-47)27-5-7-29(8-6-27)37-41-25-45(3)44-37/h5-9,12-13,22,25-26,31-33,36,42-43H,4,10-11,14-21,23-24H2,1-3H3.
What are the key properties of 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one?
2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 693.90 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-7-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 154702209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).