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]oxane-2-carboxamide

C22H34N6O3 — CID 59508330

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]oxane-2-carboxamide
SMILESC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)C3CCCCO3)n[nH]c2C1(C)C
InChIInChI=1S/C22H34N6O3/c1-14-11-26-9-6-7-15(26)12-27(14)21(30)28-13-16-18(22(28,2)3)24-25-19(16)23-20(29)17-8-4-5-10-31-17/h14-15,17H,4-13H2,1-3H3,(H2,23,24,25,29)/t14-,15-,17?/m0/s1
InChIKeyKSQOQXQXOSYMBZ-GIIGEWEBSA-N
MW430.55 g/mol
LogP2.26
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]oxane-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]oxane-2-carboxamide (PubChem CID 59508330) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 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]oxane-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]oxane-2-carboxamide
PubChem CID59508330
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
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]oxane-2-carboxamide
SMILESC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)C3CCCCO3)n[nH]c2C1(C)C
InChIInChI=1S/C22H34N6O3/c1-14-11-26-9-6-7-15(26)12-27(14)21(30)28-13-16-18(22(28,2)3)24-25-19(16)23-20(29)17-8-4-5-10-31-17/h14-15,17H,4-13H2,1-3H3,(H2,23,24,25,29)/t14-,15-,17?/m0/s1
InChIKeyKSQOQXQXOSYMBZ-GIIGEWEBSA-N
XLogP2.26
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.26
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]oxane-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]oxane-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]oxane-2-carboxamide (CID 59508330) 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]oxane-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]oxane-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]oxane-2-carboxamide is C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)C3CCCCO3)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]oxane-2-carboxamide?
The InChIKey is KSQOQXQXOSYMBZ-GIIGEWEBSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-14-11-26-9-6-7-15(26)12-27(14)21(30)28-13-16-18(22(28,2)3)24-25-19(16)23-20(29)17-8-4-5-10-31-17/h14-15,17H,4-13H2,1-3H3,(H2,23,24,25,29)/t14-,15-,17?/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]oxane-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]oxane-2-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 2.26, 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]oxane-2-carboxamide is sourced from PubChem (CID 59508330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).