(1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid

C20H31N5O4 — CID 171712384

IUPAC(1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid
SMILESCN(C)CCCN(C)C(=O)[C@@H]1C[C@H]2CCN(C(=O)c3cnccn3)C[C@H]21.O=CO
InChIInChI=1S/C19H29N5O2.CH2O2/c1-22(2)8-4-9-23(3)18(25)15-11-14-5-10-24(13-16(14)15)19(26)17-12-20-6-7-21-17;2-1-3/h6-7,12,14-16H,4-5,8-11,13H2,1-3H3;1H,(H,2,3)/t14-,15-,16-;/m1./s1
InChIKeyAYVZAAQJIRRSCQ-UDHFTORSSA-N
MW405.50 g/mol
LogP0.69
Rot. Bonds6

About (1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid

(1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid (PubChem CID 171712384) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is (1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid.

Molecular Properties

Compound Name(1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid
PubChem CID171712384
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Name(1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid
SMILESCN(C)CCCN(C)C(=O)[C@@H]1C[C@H]2CCN(C(=O)c3cnccn3)C[C@H]21.O=CO
InChIInChI=1S/C19H29N5O2.CH2O2/c1-22(2)8-4-9-23(3)18(25)15-11-14-5-10-24(13-16(14)15)19(26)17-12-20-6-7-21-17;2-1-3/h6-7,12,14-16H,4-5,8-11,13H2,1-3H3;1H,(H,2,3)/t14-,15-,16-;/m1./s1
InChIKeyAYVZAAQJIRRSCQ-UDHFTORSSA-N
XLogP0.69
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid with MolForge

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Related Compounds

[(3S)-3-[2-(dimethylamino)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95828473
[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylcyclobutyl)methanone
CID 131689109
[(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124811724
[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 110117008
(3-aminopyrrolidin-1-yl)-pyrazin-2-ylmethanone;hydrochloride
CID 71644274
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 115746589
(3-ethylpiperidin-1-yl)-pyrazin-2-ylmethanone
CID 86981201
[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone
CID 131689115
[(3aS,7aR)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124816905
[(3R)-3-(methylamino)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 94475780
[(3S)-3-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 124986912
(3-ethyl-4-hydroxypyrrolidin-1-yl)-pyrazin-2-ylmethanone
CID 136518326

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid?
The IUPAC name of (1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid (CID 171712384) is (1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid.
What is the SMILES notation for (1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid?
The canonical SMILES for (1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid is CN(C)CCCN(C)C(=O)[C@@H]1C[C@H]2CCN(C(=O)c3cnccn3)C[C@H]21.O=CO.
What is the InChIKey of (1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid?
The InChIKey is AYVZAAQJIRRSCQ-UDHFTORSSA-N. The full InChI is InChI=1S/C19H29N5O2.CH2O2/c1-22(2)8-4-9-23(3)18(25)15-11-14-5-10-24(13-16(14)15)19(26)17-12-20-6-7-21-17;2-1-3/h6-7,12,14-16H,4-5,8-11,13H2,1-3H3;1H,(H,2,3)/t14-,15-,16-;/m1./s1.
What are the key properties of (1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid?
(1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid has a molecular weight of 405.50 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrazine-2-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid is sourced from PubChem (CID 171712384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).