(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C15H23N3O2 — CID 133135799

IUPAC(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCN(Cc1ccco1)C1CCC[C@@H]2CN(C(N)=O)C[C@H]12
InChIInChI=1S/C15H23N3O2/c1-17(9-12-5-3-7-20-12)14-6-2-4-11-8-18(15(16)19)10-13(11)14/h3,5,7,11,13-14H,2,4,6,8-10H2,1H3,(H2,16,19)/t11-,13+,14?/m1/s1
InChIKeySUCJRMODYVKCOL-LXKBMQFRSA-N
MW277.37 g/mol
LogP1.89
Rot. Bonds3

About (3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 133135799) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID133135799
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCN(Cc1ccco1)C1CCC[C@@H]2CN(C(N)=O)C[C@H]12
InChIInChI=1S/C15H23N3O2/c1-17(9-12-5-3-7-20-12)14-6-2-4-11-8-18(15(16)19)10-13(11)14/h3,5,7,11,13-14H,2,4,6,8-10H2,1H3,(H2,16,19)/t11-,13+,14?/m1/s1
InChIKeySUCJRMODYVKCOL-LXKBMQFRSA-N
XLogP1.89
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrrol-2-yl)methanone
CID 131650729
[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone
CID 131653387
[(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
[(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
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
(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127023606
(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364581
[(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
(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-(furan-2-ylmethyl)-N,3-dimethylpiperidine-1-carboxamide
CID 116654269

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 133135799) is (3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is CN(Cc1ccco1)C1CCC[C@@H]2CN(C(N)=O)C[C@H]12.
What is the InChIKey of (3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is SUCJRMODYVKCOL-LXKBMQFRSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17(9-12-5-3-7-20-12)14-6-2-4-11-8-18(15(16)19)10-13(11)14/h3,5,7,11,13-14H,2,4,6,8-10H2,1H3,(H2,16,19)/t11-,13+,14?/m1/s1.
What are the key properties of (3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 277.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 133135799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).