5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide

C17H26N2O4 — CID 118779946

IUPAC5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(Cc1ccc(C(=O)N(C)C)o1)CC2
InChIInChI=1S/C17H26N2O4/c1-18(2)16(21)14-5-4-13(23-14)11-19-9-8-17(22-3)7-6-12(20)10-15(17)19/h4-5,12,15,20H,6-11H2,1-3H3/t12-,15-,17+/m0/s1
InChIKeyDUOZXIFELYUKEW-YLQAJVPDSA-N
MW322.41 g/mol
LogP1.49
Rot. Bonds4

About 5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide

5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide (PubChem CID 118779946) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
PubChem CID118779946
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(Cc1ccc(C(=O)N(C)C)o1)CC2
InChIInChI=1S/C17H26N2O4/c1-18(2)16(21)14-5-4-13(23-14)11-19-9-8-17(22-3)7-6-12(20)10-15(17)19/h4-5,12,15,20H,6-11H2,1-3H3/t12-,15-,17+/m0/s1
InChIKeyDUOZXIFELYUKEW-YLQAJVPDSA-N
XLogP1.49
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide with MolForge

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Related Compounds

N-[[5-[(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide
CID 156609414
(3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118784992
(3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118770593
3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one
CID 118761464
(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118791136
(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119064553
N-[(3aR,6R,7aS)-3a-methoxy-1-[(5-methylfuran-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 122560015
(3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118795535
(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119063914
(3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119061423
5-[[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 56895270
5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 56899649

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide?
The IUPAC name of 5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide (CID 118779946) is 5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide.
What is the SMILES notation for 5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide?
The canonical SMILES for 5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide is CO[C@@]12CC[C@H](O)C[C@@H]1N(Cc1ccc(C(=O)N(C)C)o1)CC2.
What is the InChIKey of 5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide?
The InChIKey is DUOZXIFELYUKEW-YLQAJVPDSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-18(2)16(21)14-5-4-13(23-14)11-19-9-8-17(22-3)7-6-12(20)10-15(17)19/h4-5,12,15,20H,6-11H2,1-3H3/t12-,15-,17+/m0/s1.
What are the key properties of 5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide?
5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide is sourced from PubChem (CID 118779946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).