[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone

C16H25N3O2 — CID 97459916

IUPAC[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)C[C@H]1OC[C@@H]2CCN(C(=O)c3cccn3C)C[C@@H]21
InChIInChI=1S/C16H25N3O2/c1-17(2)10-15-13-9-19(8-6-12(13)11-21-15)16(20)14-5-4-7-18(14)3/h4-5,7,12-13,15H,6,8-11H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyTVXLNQYHTKFOLN-KCQAQPDRSA-N
MW291.39 g/mol
LogP1.06
Rot. Bonds3

About [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone

[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 97459916) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID97459916
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)C[C@H]1OC[C@@H]2CCN(C(=O)c3cccn3C)C[C@@H]21
InChIInChI=1S/C16H25N3O2/c1-17(2)10-15-13-9-19(8-6-12(13)11-21-15)16(20)14-5-4-7-18(14)3/h4-5,7,12-13,15H,6,8-11H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyTVXLNQYHTKFOLN-KCQAQPDRSA-N
XLogP1.06
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone with MolForge

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Related Compounds

1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one
CID 133142680
1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97459922
[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 97387999
[(3S)-3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 99841425
[4-(fluoromethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 126791630
N-[[(3S,3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-3-yl]methyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 155835134
[(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 124816591
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 63250656
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methylpyrrol-2-yl)methanone
CID 120815383
[(3R,3aS,7aS)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone
CID 125225529
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone
CID 124818113
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 80553966

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone (CID 97459916) is [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone is CN(C)C[C@H]1OC[C@@H]2CCN(C(=O)c3cccn3C)C[C@@H]21.
What is the InChIKey of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is TVXLNQYHTKFOLN-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-17(2)10-15-13-9-19(8-6-12(13)11-21-15)16(20)14-5-4-7-18(14)3/h4-5,7,12-13,15H,6,8-11H2,1-3H3/t12-,13-,15+/m0/s1.
What are the key properties of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone?
[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 291.39 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 97459916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).