N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide

C21H30F3N7O2 — CID 163294554

IUPACN-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide
SMILESNC1=C(/C=C(\N)c2ccccc2O)N2CCN(CC(NCCNC=O)C(F)(F)F)CC2CN1
InChIInChI=1S/C21H30F3N7O2/c22-21(23,24)19(28-6-5-27-13-32)12-30-7-8-31-14(11-30)10-29-20(26)17(31)9-16(25)15-3-1-2-4-18(15)33/h1-4,9,13-14,19,28-29,33H,5-8,10-12,25-26H2,(H,27,32)/b16-9-
InChIKeyFVOQYCGSJXFQNW-SXGWCWSVSA-N
MW469.51 g/mol
LogP-0.32
Rot. Bonds9

About N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide

N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide (PubChem CID 163294554) has the molecular formula C21H30F3N7O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide
PubChem CID163294554
Molecular FormulaC21H30F3N7O2
Molecular Weight469.51 g/mol
Exact Mass469.24
IUPAC NameN-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide
SMILESNC1=C(/C=C(\N)c2ccccc2O)N2CCN(CC(NCCNC=O)C(F)(F)F)CC2CN1
InChIInChI=1S/C21H30F3N7O2/c22-21(23,24)19(28-6-5-27-13-32)12-30-7-8-31-14(11-30)10-29-20(26)17(31)9-16(25)15-3-1-2-4-18(15)33/h1-4,9,13-14,19,28-29,33H,5-8,10-12,25-26H2,(H,27,32)/b16-9-
InChIKeyFVOQYCGSJXFQNW-SXGWCWSVSA-N
XLogP-0.32
TPSA131.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide?
The IUPAC name of N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide (CID 163294554) is N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide.
What is the SMILES notation for N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide?
The canonical SMILES for N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide is NC1=C(/C=C(\N)c2ccccc2O)N2CCN(CC(NCCNC=O)C(F)(F)F)CC2CN1.
What is the InChIKey of N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide?
The InChIKey is FVOQYCGSJXFQNW-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H30F3N7O2/c22-21(23,24)19(28-6-5-27-13-32)12-30-7-8-31-14(11-30)10-29-20(26)17(31)9-16(25)15-3-1-2-4-18(15)33/h1-4,9,13-14,19,28-29,33H,5-8,10-12,25-26H2,(H,27,32)/b16-9-.
What are the key properties of N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide?
N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide has a molecular weight of 469.51 g/mol, XLogP of -0.32, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide is sourced from PubChem (CID 163294554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).