(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one

C39H42N8O3 — CID 149029905

IUPAC(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)cc1
InChIInChI=1S/C39H42N8O3/c1-26(2)50-32-11-8-29(9-12-32)35-36-31(22-40-35)10-13-33(42-36)47-21-17-39(38(47)49)16-20-45(24-39)23-34(48)46-18-14-28(15-19-46)27-4-6-30(7-5-27)37-41-25-44(3)43-37/h4-14,25-26H,15-24H2,1-3H3/t39-/m0/s1
InChIKeyQFFYCYNXPNDFBJ-KDXMTYKHSA-N
MW670.82 g/mol
LogP4.76
Rot. Bonds8

About (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 149029905) has the molecular formula C39H42N8O3 and a molecular weight of 670.82 g/mol. Its IUPAC name is (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID149029905
Molecular FormulaC39H42N8O3
Molecular Weight670.82 g/mol
Exact Mass670.34
IUPAC Name(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)cc1
InChIInChI=1S/C39H42N8O3/c1-26(2)50-32-11-8-29(9-12-32)35-36-31(22-40-35)10-13-33(42-36)47-21-17-39(38(47)49)16-20-45(24-39)23-34(48)46-18-14-28(15-19-46)27-4-6-30(7-5-27)37-41-25-44(3)43-37/h4-14,25-26H,15-24H2,1-3H3/t39-/m0/s1
InChIKeyQFFYCYNXPNDFBJ-KDXMTYKHSA-N
XLogP4.76
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.82
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-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-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 149029905) is (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)cc1.
What is the InChIKey of (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is QFFYCYNXPNDFBJ-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H42N8O3/c1-26(2)50-32-11-8-29(9-12-32)35-36-31(22-40-35)10-13-33(42-36)47-21-17-39(38(47)49)16-20-45(24-39)23-34(48)46-18-14-28(15-19-46)27-4-6-30(7-5-27)37-41-25-44(3)43-37/h4-14,25-26H,15-24H2,1-3H3/t39-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 670.82 g/mol, XLogP of 4.76, 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-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(4-propan-2-yloxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 149029905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).