12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione

C32H32N6O4 — CID 74974625

IUPAC12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione
SMILESO=C1NC(Cc2c[nH]c3cc(C45CC6C(=O)N7CCCC7C(=O)N6C4Nc4ccccc45)ccc23)C(=O)N2CCCC12
InChIInChI=1S/C32H32N6O4/c39-27-24-7-3-11-36(24)28(40)23(34-27)13-17-16-33-22-14-18(9-10-19(17)22)32-15-26-29(41)37-12-4-8-25(37)30(42)38(26)31(32)35-21-6-2-1-5-20(21)32/h1-2,5-6,9-10,14,16,23-26,31,33,35H,3-4,7-8,11-13,15H2,(H,34,39)
InChIKeySUNBJXDNKYSACE-UHFFFAOYSA-N
MW564.65 g/mol
LogP1.84
Rot. Bonds3

About 12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione

12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione (PubChem CID 74974625) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is 12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione.

Molecular Properties

Compound Name12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione
PubChem CID74974625
Molecular FormulaC32H32N6O4
Molecular Weight564.65 g/mol
Exact Mass564.25
IUPAC Name12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione
SMILESO=C1NC(Cc2c[nH]c3cc(C45CC6C(=O)N7CCCC7C(=O)N6C4Nc4ccccc45)ccc23)C(=O)N2CCCC12
InChIInChI=1S/C32H32N6O4/c39-27-24-7-3-11-36(24)28(40)23(34-27)13-17-16-33-22-14-18(9-10-19(17)22)32-15-26-29(41)37-12-4-8-25(37)30(42)38(26)31(32)35-21-6-2-1-5-20(21)32/h1-2,5-6,9-10,14,16,23-26,31,33,35H,3-4,7-8,11-13,15H2,(H,34,39)
InChIKeySUNBJXDNKYSACE-UHFFFAOYSA-N
XLogP1.84
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?
The IUPAC name of 12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione (CID 74974625) is 12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione.
What is the SMILES notation for 12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?
The canonical SMILES for 12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione is O=C1NC(Cc2c[nH]c3cc(C45CC6C(=O)N7CCCC7C(=O)N6C4Nc4ccccc45)ccc23)C(=O)N2CCCC12.
What is the InChIKey of 12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?
The InChIKey is SUNBJXDNKYSACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4/c39-27-24-7-3-11-36(24)28(40)23(34-27)13-17-16-33-22-14-18(9-10-19(17)22)32-15-26-29(41)37-12-4-8-25(37)30(42)38(26)31(32)35-21-6-2-1-5-20(21)32/h1-2,5-6,9-10,14,16,23-26,31,33,35H,3-4,7-8,11-13,15H2,(H,34,39).
What are the key properties of 12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?
12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione has a molecular weight of 564.65 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione is sourced from PubChem (CID 74974625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).