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]-2,3-dihydro-1-benzofuran-5-carboxamide

C25H32N6O3 — CID 66738945

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]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc4c(c3)CCO4)n[nH]c2C1(C)C
InChIInChI=1S/C25H32N6O3/c1-15-12-29-9-4-5-18(29)13-30(15)24(33)31-14-19-21(25(31,2)3)27-28-22(19)26-23(32)17-6-7-20-16(11-17)8-10-34-20/h6-7,11,15,18H,4-5,8-10,12-14H2,1-3H3,(H2,26,27,28,32)/t15-,18-/m0/s1
InChIKeyAEGBDUZLFGPJTP-YJBOKZPZSA-N
MW464.57 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]-2,3-dihydro-1-benzofuran-5-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]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 66738945) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 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]-2,3-dihydro-1-benzofuran-5-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]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID66738945
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
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]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc4c(c3)CCO4)n[nH]c2C1(C)C
InChIInChI=1S/C25H32N6O3/c1-15-12-29-9-4-5-18(29)13-30(15)24(33)31-14-19-21(25(31,2)3)27-28-22(19)26-23(32)17-6-7-20-16(11-17)8-10-34-20/h6-7,11,15,18H,4-5,8-10,12-14H2,1-3H3,(H2,26,27,28,32)/t15-,18-/m0/s1
InChIKeyAEGBDUZLFGPJTP-YJBOKZPZSA-N
XLogP2.94
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2,3-dihydro-1-benzofuran-5-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]-2,3-dihydro-1-benzofuran-5-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]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 66738945) 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]-2,3-dihydro-1-benzofuran-5-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]-2,3-dihydro-1-benzofuran-5-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]-2,3-dihydro-1-benzofuran-5-carboxamide is C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc4c(c3)CCO4)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]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is AEGBDUZLFGPJTP-YJBOKZPZSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-15-12-29-9-4-5-18(29)13-30(15)24(33)31-14-19-21(25(31,2)3)27-28-22(19)26-23(32)17-6-7-20-16(11-17)8-10-34-20/h6-7,11,15,18H,4-5,8-10,12-14H2,1-3H3,(H2,26,27,28,32)/t15-,18-/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]-2,3-dihydro-1-benzofuran-5-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]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 66738945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).