(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C36H42N10O3 — CID 122595968

IUPAC(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)nc23)cn1
InChIInChI=1S/C36H42N10O3/c1-23(2)49-28-7-4-24(16-37-28)30-31-26(40-41-30)5-6-27(39-31)46-15-11-34(33(46)48)10-14-44(21-34)17-29(47)45-12-8-25(9-13-45)35-18-36(19-35,20-35)32-38-22-43(3)42-32/h4-8,16,22-23H,9-15,17-21H2,1-3H3,(H,40,41)/t34-,35?,36?/m0/s1
InChIKeyOIAPDIJPDOEFGW-WQNMWPLOSA-N
MW662.80 g/mol
LogP3.64
Rot. Bonds8

About (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 122595968) has the molecular formula C36H42N10O3 and a molecular weight of 662.80 g/mol. Its IUPAC name is (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID122595968
Molecular FormulaC36H42N10O3
Molecular Weight662.80 g/mol
Exact Mass662.34
IUPAC Name(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)nc23)cn1
InChIInChI=1S/C36H42N10O3/c1-23(2)49-28-7-4-24(16-37-28)30-31-26(40-41-30)5-6-27(39-31)46-15-11-34(33(46)48)10-14-44(21-34)17-29(47)45-12-8-25(9-13-45)35-18-36(19-35,20-35)32-38-22-43(3)42-32/h4-8,16,22-23H,9-15,17-21H2,1-3H3,(H,40,41)/t34-,35?,36?/m0/s1
InChIKeyOIAPDIJPDOEFGW-WQNMWPLOSA-N
XLogP3.64
TPSA138.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 122595968) is (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)nc23)cn1.
What is the InChIKey of (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is OIAPDIJPDOEFGW-WQNMWPLOSA-N. The full InChI is InChI=1S/C36H42N10O3/c1-23(2)49-28-7-4-24(16-37-28)30-31-26(40-41-30)5-6-27(39-31)46-15-11-34(33(46)48)10-14-44(21-34)17-29(47)45-12-8-25(9-13-45)35-18-36(19-35,20-35)32-38-22-43(3)42-32/h4-8,16,22-23H,9-15,17-21H2,1-3H3,(H,40,41)/t34-,35?,36?/m0/s1.
What are the key properties of (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 662.80 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 122595968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).