[(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone

C21H27N3O2 — CID 124520110

IUPAC[(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2C[C@@H]3CCC[C@H](N(C)Cc4ccco4)[C@@H]3C2)c1
InChIInChI=1S/C21H27N3O2/c1-15-9-17(11-22-10-15)21(25)24-12-16-5-3-7-20(19(16)14-24)23(2)13-18-6-4-8-26-18/h4,6,8-11,16,19-20H,3,5,7,12-14H2,1-2H3/t16-,19+,20-/m0/s1
InChIKeyZYPHREITWGMBIL-DBVUQKKJSA-N
MW353.47 g/mol
LogP3.36
Rot. Bonds4

About [(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone

[(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone (PubChem CID 124520110) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone
PubChem CID124520110
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2C[C@@H]3CCC[C@H](N(C)Cc4ccco4)[C@@H]3C2)c1
InChIInChI=1S/C21H27N3O2/c1-15-9-17(11-22-10-15)21(25)24-12-16-5-3-7-20(19(16)14-24)23(2)13-18-6-4-8-26-18/h4,6,8-11,16,19-20H,3,5,7,12-14H2,1-2H3/t16-,19+,20-/m0/s1
InChIKeyZYPHREITWGMBIL-DBVUQKKJSA-N
XLogP3.36
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 133135799
[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone
CID 131653387
[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrrol-2-yl)methanone
CID 131650729
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97379863
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379870
[(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone
CID 97458255
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155831859
N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 131643858
(4aS,8R,8aS)-6-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97379872
[(3S)-3-[furan-2-ylmethyl(methyl)amino]-7-azaspiro[3.5]nonan-7-yl]-pyridin-4-ylmethanone
CID 97374844
(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid
CID 171694199
N-cyclopentyl-N-(furan-2-ylmethyl)-5-hydroxypyridine-3-carboxamide
CID 63860432

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of [(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone (CID 124520110) is [(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone is Cc1cncc(C(=O)N2C[C@@H]3CCC[C@H](N(C)Cc4ccco4)[C@@H]3C2)c1.
What is the InChIKey of [(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone?
The InChIKey is ZYPHREITWGMBIL-DBVUQKKJSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-9-17(11-22-10-15)21(25)24-12-16-5-3-7-20(19(16)14-24)23(2)13-18-6-4-8-26-18/h4,6,8-11,16,19-20H,3,5,7,12-14H2,1-2H3/t16-,19+,20-/m0/s1.
What are the key properties of [(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone?
[(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone has a molecular weight of 353.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 124520110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).