(3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

C22H27N5O3 — CID 131683146

IUPAC(3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESCN(Cc1ccccn1)C(=O)C1C[C@@H]2CCN(C(=O)CCc3cncnc3)C[C@@H]2O1
InChIInChI=1S/C22H27N5O3/c1-26(13-18-4-2-3-8-25-18)22(29)19-10-17-7-9-27(14-20(17)30-19)21(28)6-5-16-11-23-15-24-12-16/h2-4,8,11-12,15,17,19-20H,5-7,9-10,13-14H2,1H3/t17-,19?,20-/m0/s1
InChIKeyOSNJSYKONFWGOS-SPFPWHRZSA-N
MW409.49 g/mol
LogP1.47
Rot. Bonds6

About (3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

(3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (PubChem CID 131683146) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
PubChem CID131683146
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESCN(Cc1ccccn1)C(=O)C1C[C@@H]2CCN(C(=O)CCc3cncnc3)C[C@@H]2O1
InChIInChI=1S/C22H27N5O3/c1-26(13-18-4-2-3-8-25-18)22(29)19-10-17-7-9-27(14-20(17)30-19)21(28)6-5-16-11-23-15-24-12-16/h2-4,8,11-12,15,17,19-20H,5-7,9-10,13-14H2,1H3/t17-,19?,20-/m0/s1
InChIKeyOSNJSYKONFWGOS-SPFPWHRZSA-N
XLogP1.47
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,7aR)-N-methyl-6-(3-methylcyclobutanecarbonyl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131683607
(3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131683406
(2R,3aS,7aS)-6-cyclopropylsulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155877537
(2R,3aS,7aR)-6-(furan-3-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388672
(2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124820150
1-[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 97392673
(2R,3S)-N-methyl-5-(3-phenylpropanoyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493081
1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
CID 112534839
1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129473864
1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129005727
(2R,3aR,7aR)-6-[2-(dimethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124809776
1-[3-(methylamino)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81466575

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (CID 131683146) is (3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is CN(Cc1ccccn1)C(=O)C1C[C@@H]2CCN(C(=O)CCc3cncnc3)C[C@@H]2O1.
What is the InChIKey of (3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is OSNJSYKONFWGOS-SPFPWHRZSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-26(13-18-4-2-3-8-25-18)22(29)19-10-17-7-9-27(14-20(17)30-19)21(28)6-5-16-11-23-15-24-12-16/h2-4,8,11-12,15,17,19-20H,5-7,9-10,13-14H2,1H3/t17-,19?,20-/m0/s1.
What are the key properties of (3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
(3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 131683146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).