N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide

C25H30N8O2 — CID 59508301

IUPACN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide
SMILESC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cnc4ccccc4n3)n[nH]c2C1(C)C
InChIInChI=1S/C25H30N8O2/c1-15-12-31-10-6-7-16(31)13-32(15)24(35)33-14-17-21(25(33,2)3)29-30-22(17)28-23(34)20-11-26-18-8-4-5-9-19(18)27-20/h4-5,8-9,11,15-16H,6-7,10,12-14H2,1-3H3,(H2,28,29,30,34)/t15-,16-/m0/s1
InChIKeyXPADAAWNKGLNQE-HOTGVXAUSA-N
MW474.57 g/mol
LogP2.94
Rot. Bonds2

About N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide

N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide (PubChem CID 59508301) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide
PubChem CID59508301
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC NameN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide
SMILESC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cnc4ccccc4n3)n[nH]c2C1(C)C
InChIInChI=1S/C25H30N8O2/c1-15-12-31-10-6-7-16(31)13-32(15)24(35)33-14-17-21(25(33,2)3)29-30-22(17)28-23(34)20-11-26-18-8-4-5-9-19(18)27-20/h4-5,8-9,11,15-16H,6-7,10,12-14H2,1-3H3,(H2,28,29,30,34)/t15-,16-/m0/s1
InChIKeyXPADAAWNKGLNQE-HOTGVXAUSA-N
XLogP2.94
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide (CID 59508301) is N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide is C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cnc4ccccc4n3)n[nH]c2C1(C)C.
What is the InChIKey of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide?
The InChIKey is XPADAAWNKGLNQE-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-15-12-31-10-6-7-16(31)13-32(15)24(35)33-14-17-21(25(33,2)3)29-30-22(17)28-23(34)20-11-26-18-8-4-5-9-19(18)27-20/h4-5,8-9,11,15-16H,6-7,10,12-14H2,1-3H3,(H2,28,29,30,34)/t15-,16-/m0/s1.
What are the key properties of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide?
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 59508301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).