2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one

C37H47N9O3 — CID 154702216

IUPAC2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one
SMILESCC(C)Oc1ccc(C2NNC3CCC(N4CCC5(CN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C37H47N9O3/c1-24(2)49-32-11-8-28(19-38-32)34-30-18-29(9-10-31(30)40-41-34)46-17-14-37(36(46)48)21-44(22-37)20-33(47)45-15-12-26(13-16-45)25-4-6-27(7-5-25)35-39-23-43(3)42-35/h4-8,11-12,19,23-24,29-31,34,40-41H,9-10,13-18,20-22H2,1-3H3
InChIKeyRMTYZSOYWTVBKJ-UHFFFAOYSA-N
MW665.84 g/mol
LogP3.20
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]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one

2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one (PubChem CID 154702216) has the molecular formula C37H47N9O3 and a molecular weight of 665.84 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]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-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]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one
PubChem CID154702216
Molecular FormulaC37H47N9O3
Molecular Weight665.84 g/mol
Exact Mass665.38
IUPAC Name2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one
SMILESCC(C)Oc1ccc(C2NNC3CCC(N4CCC5(CN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C37H47N9O3/c1-24(2)49-32-11-8-28(19-38-32)34-30-18-29(9-10-31(30)40-41-34)46-17-14-37(36(46)48)21-44(22-37)20-33(47)45-15-12-26(13-16-45)25-4-6-27(7-5-25)35-39-23-43(3)42-35/h4-8,11-12,19,23-24,29-31,34,40-41H,9-10,13-18,20-22H2,1-3H3
InChIKeyRMTYZSOYWTVBKJ-UHFFFAOYSA-N
XLogP3.20
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.84
LogP ≤ 53.20
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]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-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]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-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]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one (CID 154702216) is 2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-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]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-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]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one is CC(C)Oc1ccc(C2NNC3CCC(N4CCC5(CN(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]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one?
The InChIKey is RMTYZSOYWTVBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N9O3/c1-24(2)49-32-11-8-28(19-38-32)34-30-18-29(9-10-31(30)40-41-34)46-17-14-37(36(46)48)21-44(22-37)20-33(47)45-15-12-26(13-16-45)25-4-6-27(7-5-25)35-39-23-43(3)42-35/h4-8,11-12,19,23-24,29-31,34,40-41H,9-10,13-18,20-22H2,1-3H3.
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]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one?
2-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one has a molecular weight of 665.84 g/mol, XLogP of 3.20, 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]-6-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,6-diazaspiro[3.4]octan-5-one is sourced from PubChem (CID 154702216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).