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

C38H46N8O3 — CID 148827618

IUPAC(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCC(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)cc32)cn1
InChIInChI=1S/C38H46N8O3/c1-25(2)49-31-7-5-27(18-39-31)33-30-16-29(6-4-26(30)17-40-33)46-15-11-36(35(46)48)10-14-44(23-36)19-32(47)45-12-8-28(9-13-45)37-20-38(21-37,22-37)34-41-24-43(3)42-34/h4-7,16,18,24-25,28H,8-15,17,19-23H2,1-3H3/t36-,37?,38?/m0/s1
InChIKeyOTATXJDMPYWTMY-HLXFJAIWSA-N
MW662.84 g/mol
LogP4.14
Rot. Bonds8

About (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-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]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 148827618) has the molecular formula C38H46N8O3 and a molecular weight of 662.84 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]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-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]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID148827618
Molecular FormulaC38H46N8O3
Molecular Weight662.84 g/mol
Exact Mass662.37
IUPAC Name(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCC(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)cc32)cn1
InChIInChI=1S/C38H46N8O3/c1-25(2)49-31-7-5-27(18-39-31)33-30-16-29(6-4-26(30)17-40-33)46-15-11-36(35(46)48)10-14-44(23-36)19-32(47)45-12-8-28(9-13-45)37-20-38(21-37,22-37)34-41-24-43(3)42-34/h4-7,16,18,24-25,28H,8-15,17,19-23H2,1-3H3/t36-,37?,38?/m0/s1
InChIKeyOTATXJDMPYWTMY-HLXFJAIWSA-N
XLogP4.14
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.84
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-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]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-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]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 148827618) is (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-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]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-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]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCC(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)cc32)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]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is OTATXJDMPYWTMY-HLXFJAIWSA-N. The full InChI is InChI=1S/C38H46N8O3/c1-25(2)49-31-7-5-27(18-39-31)33-30-16-29(6-4-26(30)17-40-33)46-15-11-36(35(46)48)10-14-44(23-36)19-32(47)45-12-8-28(9-13-45)37-20-38(21-37,22-37)34-41-24-43(3)42-34/h4-7,16,18,24-25,28H,8-15,17,19-23H2,1-3H3/t36-,37?,38?/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]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-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]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 662.84 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 148827618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).