(3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C32H32N6O4 — CID 59051663

IUPAC(3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2c[nH]c3cc(-n4cc(C[C@@H]5NC(=O)[C@@H]6CCCN6C5=O)c5ccccc54)ccc23)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C32H32N6O4/c39-29-27-7-3-11-36(27)31(41)24(34-29)13-18-16-33-23-15-20(9-10-21(18)23)38-17-19(22-5-1-2-6-26(22)38)14-25-32(42)37-12-4-8-28(37)30(40)35-25/h1-2,5-6,9-10,15-17,24-25,27-28,33H,3-4,7-8,11-14H2,(H,34,39)(H,35,40)/t24-,25-,27-,28-/m0/s1
InChIKeyNSYGZMOQHOPGSY-XEZODYMFSA-N
MW564.65 g/mol
LogP2.18
Rot. Bonds5

About (3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 59051663) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is (3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID59051663
Molecular FormulaC32H32N6O4
Molecular Weight564.65 g/mol
Exact Mass564.25
IUPAC Name(3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2c[nH]c3cc(-n4cc(C[C@@H]5NC(=O)[C@@H]6CCCN6C5=O)c5ccccc54)ccc23)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C32H32N6O4/c39-29-27-7-3-11-36(27)31(41)24(34-29)13-18-16-33-23-15-20(9-10-21(18)23)38-17-19(22-5-1-2-6-26(22)38)14-25-32(42)37-12-4-8-28(37)30(40)35-25/h1-2,5-6,9-10,15-17,24-25,27-28,33H,3-4,7-8,11-14H2,(H,34,39)(H,35,40)/t24-,25-,27-,28-/m0/s1
InChIKeyNSYGZMOQHOPGSY-XEZODYMFSA-N
XLogP2.18
TPSA119.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 59051663) is (3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](Cc2c[nH]c3cc(-n4cc(C[C@@H]5NC(=O)[C@@H]6CCCN6C5=O)c5ccccc54)ccc23)C(=O)N2CCC[C@@H]12.
What is the InChIKey of (3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is NSYGZMOQHOPGSY-XEZODYMFSA-N. The full InChI is InChI=1S/C32H32N6O4/c39-29-27-7-3-11-36(27)31(41)24(34-29)13-18-16-33-23-15-20(9-10-21(18)23)38-17-19(22-5-1-2-6-26(22)38)14-25-32(42)37-12-4-8-28(37)30(40)35-25/h1-2,5-6,9-10,15-17,24-25,27-28,33H,3-4,7-8,11-14H2,(H,34,39)(H,35,40)/t24-,25-,27-,28-/m0/s1.
What are the key properties of (3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 564.65 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[[6-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 59051663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).