(2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

C21H28ClN3O3 — CID 155874012

IUPAC(2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESCN1CCC(NC(=O)[C@H]2C[C@@H]3CCN(C(=O)c4cccc(Cl)c4)C[C@@H]3O2)CC1
InChIInChI=1S/C21H28ClN3O3/c1-24-8-6-17(7-9-24)23-20(26)18-12-14-5-10-25(13-19(14)28-18)21(27)15-3-2-4-16(22)11-15/h2-4,11,14,17-19H,5-10,12-13H2,1H3,(H,23,26)/t14-,18+,19-/m0/s1
InChIKeyRFKWNHWWRCVWJN-KYNGSXCRSA-N
MW405.93 g/mol
LogP2.17
Rot. Bonds3

About (2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

(2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (PubChem CID 155874012) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is (2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
PubChem CID155874012
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name(2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESCN1CCC(NC(=O)[C@H]2C[C@@H]3CCN(C(=O)c4cccc(Cl)c4)C[C@@H]3O2)CC1
InChIInChI=1S/C21H28ClN3O3/c1-24-8-6-17(7-9-24)23-20(26)18-12-14-5-10-25(13-19(14)28-18)21(27)15-3-2-4-16(22)11-15/h2-4,11,14,17-19H,5-10,12-13H2,1H3,(H,23,26)/t14-,18+,19-/m0/s1
InChIKeyRFKWNHWWRCVWJN-KYNGSXCRSA-N
XLogP2.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide with MolForge

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Related Compounds

(3aS,7aR)-N-cyclopropyl-6-(2-methylbenzoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131679796
(2S,3aS,7aR)-N-cyclobutyl-6-(6-methylpyridine-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155874111
N-[1-(3-chlorobenzoyl)piperidin-4-yl]cyclobutanecarboxamide
CID 110821021
(2S,3aS,7aR)-N-(1-methylpiperidin-4-yl)-6-(6-methylpyridazin-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97364906
N-[1-(3-chlorobenzoyl)piperidin-4-yl]-3,3-dimethylbutanamide
CID 110821022
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 3824852
(2S,3aS,7aS)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366737
N-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-propan-2-ylbenzamide
CID 108564146
3-chloro-N-[1-(4-chlorobenzoyl)piperidin-4-yl]benzamide
CID 108550681
3-chloro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide
CID 108550695
(3R)-N-(1-benzylpiperidin-4-yl)-1-(3-chlorobenzoyl)piperidine-3-carboxamide
CID 93060233
(3R,4R)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151873

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (CID 155874012) is (2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is CN1CCC(NC(=O)[C@H]2C[C@@H]3CCN(C(=O)c4cccc(Cl)c4)C[C@@H]3O2)CC1.
What is the InChIKey of (2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is RFKWNHWWRCVWJN-KYNGSXCRSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-24-8-6-17(7-9-24)23-20(26)18-12-14-5-10-25(13-19(14)28-18)21(27)15-3-2-4-16(22)11-15/h2-4,11,14,17-19H,5-10,12-13H2,1H3,(H,23,26)/t14-,18+,19-/m0/s1.
What are the key properties of (2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
(2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-6-(3-chlorobenzoyl)-N-(1-methylpiperidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155874012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).