N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide

C30H36N6O3 — CID 66738628

IUPACN-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2Cc2ccccc2)C3(C)C)c1
InChIInChI=1S/C30H36N6O3/c1-30(2)26-25(27(33-32-26)31-28(37)21-11-7-13-24(16-21)39-3)19-36(30)29(38)35-18-22-12-8-14-34(22)17-23(35)15-20-9-5-4-6-10-20/h4-7,9-11,13,16,22-23H,8,12,14-15,17-19H2,1-3H3,(H2,31,32,33,37)/t22-,23-/m0/s1
InChIKeyQPTXUILVOKMXLI-GOTSBHOMSA-N
MW528.66 g/mol
LogP4.23
Rot. Bonds5

About N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide

N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide (PubChem CID 66738628) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide
PubChem CID66738628
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC NameN-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2Cc2ccccc2)C3(C)C)c1
InChIInChI=1S/C30H36N6O3/c1-30(2)26-25(27(33-32-26)31-28(37)21-11-7-13-24(16-21)39-3)19-36(30)29(38)35-18-22-12-8-14-34(22)17-23(35)15-20-9-5-4-6-10-20/h4-7,9-11,13,16,22-23H,8,12,14-15,17-19H2,1-3H3,(H2,31,32,33,37)/t22-,23-/m0/s1
InChIKeyQPTXUILVOKMXLI-GOTSBHOMSA-N
XLogP4.23
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide?
The IUPAC name of N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide (CID 66738628) is N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide.
What is the SMILES notation for N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide?
The canonical SMILES for N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide is COc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2Cc2ccccc2)C3(C)C)c1.
What is the InChIKey of N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide?
The InChIKey is QPTXUILVOKMXLI-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-30(2)26-25(27(33-32-26)31-28(37)21-11-7-13-24(16-21)39-3)19-36(30)29(38)35-18-22-12-8-14-34(22)17-23(35)15-20-9-5-4-6-10-20/h4-7,9-11,13,16,22-23H,8,12,14-15,17-19H2,1-3H3,(H2,31,32,33,37)/t22-,23-/m0/s1.
What are the key properties of N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide?
N-[5-[(3S,8aS)-3-benzyl-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]-3-methoxybenzamide has a molecular weight of 528.66 g/mol, XLogP of 4.23, 5 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-benzyl-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]-3-methoxybenzamide is sourced from PubChem (CID 66738628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).