(3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

C20H20ClN3O3 — CID 155872740

IUPAC(3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESO=C(Nc1cccnc1)[C@H]1C[C@H]2OCC[C@H]2N(C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C20H20ClN3O3/c21-15-4-1-3-13(9-15)20(26)24-12-14(10-18-17(24)6-8-27-18)19(25)23-16-5-2-7-22-11-16/h1-5,7,9,11,14,17-18H,6,8,10,12H2,(H,23,25)/t14-,17+,18+/m0/s1
InChIKeyNFUJWDAVMAWKTC-BMGDILEWSA-N
MW385.85 g/mol
LogP2.99
Rot. Bonds3

About (3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

(3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (PubChem CID 155872740) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
PubChem CID155872740
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESO=C(Nc1cccnc1)[C@H]1C[C@H]2OCC[C@H]2N(C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C20H20ClN3O3/c21-15-4-1-3-13(9-15)20(26)24-12-14(10-18-17(24)6-8-27-18)19(25)23-16-5-2-7-22-11-16/h1-5,7,9,11,14,17-18H,6,8,10,12H2,(H,23,25)/t14-,17+,18+/m0/s1
InChIKeyNFUJWDAVMAWKTC-BMGDILEWSA-N
XLogP2.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide with MolForge

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Related Compounds

(3aR,6S,7aR)-4-(cyclopropylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380448
(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-(pyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124791142
[(3aR,6S,7aR)-4-(pyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 97380381
(3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 155876280
(3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155837298
1-(3-fluorobenzoyl)-N-pyridin-3-ylpiperidine-4-carboxamide
CID 17223654
(2S)-1-(3,4-dichlorobenzoyl)-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 51937768
4-hydroxy-N-pyridin-3-ylcyclohexane-1-carboxamide
CID 112524091
1-(3-chlorobenzoyl)-N-phenylpiperidine-3-carboxamide
CID 17394642
(3S,5S)-N-(3-fluorophenyl)-1-methyl-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 124816164
(4R,4aR,8aR)-6-(3,3-difluorocyclobutanecarbonyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 131687927
(3aS,4R,7aS)-6-[(3-methoxyphenyl)methyl]-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155875444

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of (3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (CID 155872740) is (3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for (3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for (3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is O=C(Nc1cccnc1)[C@H]1C[C@H]2OCC[C@H]2N(C(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of (3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The InChIKey is NFUJWDAVMAWKTC-BMGDILEWSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-15-4-1-3-13(9-15)20(26)24-12-14(10-18-17(24)6-8-27-18)19(25)23-16-5-2-7-22-11-16/h1-5,7,9,11,14,17-18H,6,8,10,12H2,(H,23,25)/t14-,17+,18+/m0/s1.
What are the key properties of (3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
(3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide has a molecular weight of 385.85 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-4-(3-chlorobenzoyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 155872740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).