(3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H24N2O4 — CID 100852297

IUPAC(3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C[C@@H](O)COCc1ccco1
InChIInChI=1S/C19H24N2O4/c1-20-19(23)18-9-14-5-2-3-6-15(14)10-21(18)11-16(22)12-24-13-17-7-4-8-25-17/h2-8,16,18,22H,9-13H2,1H3,(H,20,23)/t16-,18+/m1/s1
InChIKeyHLKGWULWVBGSGE-AEFFLSMTSA-N
MW344.41 g/mol
LogP1.33
Rot. Bonds7

About (3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 100852297) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID100852297
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C[C@@H](O)COCc1ccco1
InChIInChI=1S/C19H24N2O4/c1-20-19(23)18-9-14-5-2-3-6-15(14)10-21(18)11-16(22)12-24-13-17-7-4-8-25-17/h2-8,16,18,22H,9-13H2,1H3,(H,20,23)/t16-,18+/m1/s1
InChIKeyHLKGWULWVBGSGE-AEFFLSMTSA-N
XLogP1.33
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-2-[(2R)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 124737482
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42954947
(3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94032289
1-[(2R)-2-[(2S)-1-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95316604
1-(furan-2-ylmethoxy)-3-(methylamino)propan-2-ol
CID 2771927
1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655775
(2S)-1-(furan-2-ylmethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 942774
1-(furan-2-ylmethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2771920
N-benzyl-1-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 32603172
1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N,N-dimethylpiperidine-4-carboxamide
CID 110882093
1-(furan-2-ylmethoxy)-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 111116661
(2R)-1-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(furan-2-ylmethoxy)propan-2-ol
CID 100841540

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 100852297) is (3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2CN1C[C@@H](O)COCc1ccco1.
What is the InChIKey of (3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HLKGWULWVBGSGE-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-20-19(23)18-9-14-5-2-3-6-15(14)10-21(18)11-16(22)12-24-13-17-7-4-8-25-17/h2-8,16,18,22H,9-13H2,1H3,(H,20,23)/t16-,18+/m1/s1.
What are the key properties of (3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 344.41 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 100852297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).