(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperazin-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

C35H43N11O3 — CID 122595972

IUPAC(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperazin-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)N6CCN(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)nc23)cn1
InChIInChI=1S/C35H43N11O3/c1-23(2)49-27-7-4-24(16-36-27)29-30-25(39-40-29)5-6-26(38-30)46-11-9-33(32(46)48)8-10-43(21-33)17-28(47)44-12-14-45(15-13-44)35-18-34(19-35,20-35)31-37-22-42(3)41-31/h4-7,16,22-23H,8-15,17-21H2,1-3H3,(H,39,40)/t33-,34?,35?/m0/s1
InChIKeyHKYRZHFPUDUCNW-APULKCGVSA-N
MW665.80 g/mol
LogP2.38
Rot. Bonds8

About (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperazin-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]piperazin-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 122595972) has the molecular formula C35H43N11O3 and a molecular weight of 665.80 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]piperazin-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]piperazin-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 CID122595972
Molecular FormulaC35H43N11O3
Molecular Weight665.80 g/mol
Exact Mass665.36
IUPAC Name(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperazin-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)N6CCN(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)nc23)cn1
InChIInChI=1S/C35H43N11O3/c1-23(2)49-27-7-4-24(16-36-27)29-30-25(39-40-29)5-6-26(38-30)46-11-9-33(32(46)48)8-10-43(21-33)17-28(47)44-12-14-45(15-13-44)35-18-34(19-35,20-35)31-37-22-42(3)41-31/h4-7,16,22-23H,8-15,17-21H2,1-3H3,(H,39,40)/t33-,34?,35?/m0/s1
InChIKeyHKYRZHFPUDUCNW-APULKCGVSA-N
XLogP2.38
TPSA141.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperazin-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]piperazin-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]piperazin-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 122595972) is (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperazin-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]piperazin-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]piperazin-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)N6CCN(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]piperazin-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 HKYRZHFPUDUCNW-APULKCGVSA-N. The full InChI is InChI=1S/C35H43N11O3/c1-23(2)49-27-7-4-24(16-36-27)29-30-25(39-40-29)5-6-26(38-30)46-11-9-33(32(46)48)8-10-43(21-33)17-28(47)44-12-14-45(15-13-44)35-18-34(19-35,20-35)31-37-22-42(3)41-31/h4-7,16,22-23H,8-15,17-21H2,1-3H3,(H,39,40)/t33-,34?,35?/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]piperazin-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]piperazin-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 665.80 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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]piperazin-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 122595972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).