N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide

C17H26N4O — CID 56746533

IUPACN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide
SMILESCNc1ccc(C)cc1C(=O)N[C@H]1C[C@H]2CN(C)CCN2C1
InChIInChI=1S/C17H26N4O/c1-12-4-5-16(18-2)15(8-12)17(22)19-13-9-14-11-20(3)6-7-21(14)10-13/h4-5,8,13-14,18H,6-7,9-11H2,1-3H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyGKKHRJCIKXCVJZ-KBPBESRZSA-N
MW302.42 g/mol
LogP1.15
Rot. Bonds3

About N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide

N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide (PubChem CID 56746533) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide
PubChem CID56746533
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide
SMILESCNc1ccc(C)cc1C(=O)N[C@H]1C[C@H]2CN(C)CCN2C1
InChIInChI=1S/C17H26N4O/c1-12-4-5-16(18-2)15(8-12)17(22)19-13-9-14-11-20(3)6-7-21(14)10-13/h4-5,8,13-14,18H,6-7,9-11H2,1-3H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyGKKHRJCIKXCVJZ-KBPBESRZSA-N
XLogP1.15
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide?
The IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide (CID 56746533) is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide.
What is the SMILES notation for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide?
The canonical SMILES for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide is CNc1ccc(C)cc1C(=O)N[C@H]1C[C@H]2CN(C)CCN2C1.
What is the InChIKey of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide?
The InChIKey is GKKHRJCIKXCVJZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N4O/c1-12-4-5-16(18-2)15(8-12)17(22)19-13-9-14-11-20(3)6-7-21(14)10-13/h4-5,8,13-14,18H,6-7,9-11H2,1-3H3,(H,19,22)/t13-,14-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide?
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide has a molecular weight of 302.42 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-5-methyl-2-(methylamino)benzamide is sourced from PubChem (CID 56746533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).