methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate

C16H22N4O3 — CID 162636982

IUPACmethyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)cn1
InChIInChI=1S/C16H22N4O3/c1-19-9-11-5-12(4-10(11)6-15(19)21)20(2)14-8-17-13(7-18-14)16(22)23-3/h7-8,10-12H,4-6,9H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyCTRSIMGIUMWUMV-TUAOUCFPSA-N
MW318.38 g/mol
LogP0.96
Rot. Bonds3

About methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate

methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate (PubChem CID 162636982) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate
PubChem CID162636982
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Namemethyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)cn1
InChIInChI=1S/C16H22N4O3/c1-19-9-11-5-12(4-10(11)6-15(19)21)20(2)14-8-17-13(7-18-14)16(22)23-3/h7-8,10-12H,4-6,9H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyCTRSIMGIUMWUMV-TUAOUCFPSA-N
XLogP0.96
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate with MolForge

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Related Compounds

(4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 162631691
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-6-oxo-1H-pyrazine-3-carboxamide;formic acid
CID 171317185
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-6-amino-N-methylpyridine-3-carboxamide
CID 162626481
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N,3-dimethylpyridine-2-carboxamide
CID 157011004
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N,1-dimethyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 164692241
2-[[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]-N-phenylacetamide
CID 135103671
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-chloro-N-methylpyridine-4-carboxamide
CID 134696883
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-ethoxy-N-methylpyridine-3-carboxamide
CID 162628560
(4aS,6S,7aS)-6-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 162627019
3-[[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]-N-pyridin-3-ylpropanamide
CID 135117526
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 134704443
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide
CID 134702333

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate (CID 162636982) is methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate is COC(=O)c1cnc(N(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)cn1.
What is the InChIKey of methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate?
The InChIKey is CTRSIMGIUMWUMV-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-19-9-11-5-12(4-10(11)6-15(19)21)20(2)14-8-17-13(7-18-14)16(22)23-3/h7-8,10-12H,4-6,9H2,1-3H3/t10-,11+,12-/m0/s1.
What are the key properties of methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate?
methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 162636982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).