[(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

C23H28N2O3 — CID 70814908

IUPAC[(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESCC(C)Oc1ccc2c(c1)[C@@H](CO)N(C(=O)C1Cc3ccccc3CN1)CC2
InChIInChI=1S/C23H28N2O3/c1-15(2)28-19-8-7-16-9-10-25(22(14-26)20(16)12-19)23(27)21-11-17-5-3-4-6-18(17)13-24-21/h3-8,12,15,21-22,24,26H,9-11,13-14H2,1-2H3/t21?,22-/m1/s1
InChIKeyVXKIFRJQTLKHJY-FOIFJWKZSA-N
MW380.49 g/mol
LogP2.61
Rot. Bonds4

About [(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

[(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (PubChem CID 70814908) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name[(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
PubChem CID70814908
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESCC(C)Oc1ccc2c(c1)[C@@H](CO)N(C(=O)C1Cc3ccccc3CN1)CC2
InChIInChI=1S/C23H28N2O3/c1-15(2)28-19-8-7-16-9-10-25(22(14-26)20(16)12-19)23(27)21-11-17-5-3-4-6-18(17)13-24-21/h3-8,12,15,21-22,24,26H,9-11,13-14H2,1-2H3/t21?,22-/m1/s1
InChIKeyVXKIFRJQTLKHJY-FOIFJWKZSA-N
XLogP2.61
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone with MolForge

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Related Compounds

[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 70814881
3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
CID 104896515
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220385
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104937385
3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123339472
[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 62889291
[(3R)-3-methylmorpholin-4-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 106774300
2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61370364

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The IUPAC name of [(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (CID 70814908) is [(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.
What is the SMILES notation for [(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The canonical SMILES for [(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is CC(C)Oc1ccc2c(c1)[C@@H](CO)N(C(=O)C1Cc3ccccc3CN1)CC2.
What is the InChIKey of [(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The InChIKey is VXKIFRJQTLKHJY-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15(2)28-19-8-7-16-9-10-25(22(14-26)20(16)12-19)23(27)21-11-17-5-3-4-6-18(17)13-24-21/h3-8,12,15,21-22,24,26H,9-11,13-14H2,1-2H3/t21?,22-/m1/s1.
What are the key properties of [(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
[(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone has a molecular weight of 380.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is sourced from PubChem (CID 70814908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).