[4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate

C31H34N8O4 — CID 86684385

IUPAC[4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCNC4)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C31H34N8O4/c1-19(40)43-18-24-23(21-13-25(30(41)36(2)17-21)34-28-15-22-16-32-9-10-39(22)35-28)7-8-33-29(24)38-12-11-37-26-6-4-3-5-20(26)14-27(37)31(38)42/h7-8,13-15,17,32H,3-6,9-12,16,18H2,1-2H3,(H,34,35)
InChIKeyHLQLHSLFAKECQN-UHFFFAOYSA-N
MW582.67 g/mol
LogP2.89
Rot. Bonds6

About [4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate

[4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate (PubChem CID 86684385) has the molecular formula C31H34N8O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is [4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
PubChem CID86684385
Molecular FormulaC31H34N8O4
Molecular Weight582.67 g/mol
Exact Mass582.27
IUPAC Name[4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCNC4)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C31H34N8O4/c1-19(40)43-18-24-23(21-13-25(30(41)36(2)17-21)34-28-15-22-16-32-9-10-39(22)35-28)7-8-33-29(24)38-12-11-37-26-6-4-3-5-20(26)14-27(37)31(38)42/h7-8,13-15,17,32H,3-6,9-12,16,18H2,1-2H3,(H,34,35)
InChIKeyHLQLHSLFAKECQN-UHFFFAOYSA-N
XLogP2.89
TPSA128.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The IUPAC name of [4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate (CID 86684385) is [4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate.
What is the SMILES notation for [4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The canonical SMILES for [4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCNC4)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of [4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The InChIKey is HLQLHSLFAKECQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O4/c1-19(40)43-18-24-23(21-13-25(30(41)36(2)17-21)34-28-15-22-16-32-9-10-39(22)35-28)7-8-33-29(24)38-12-11-37-26-6-4-3-5-20(26)14-27(37)31(38)42/h7-8,13-15,17,32H,3-6,9-12,16,18H2,1-2H3,(H,34,35).
What are the key properties of [4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
[4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate has a molecular weight of 582.67 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).