(2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol

C34H46N2O5 — CID 98363453

IUPAC(2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
SMILESCN(C)[C@H](CN(C[C@H](O)CO[C@@H]1CCCc2ccccc21)C[C@@H](O)CO[C@@H]1CCCc2ccccc21)c1ccco1
InChIInChI=1S/C34H46N2O5/c1-35(2)31(34-18-9-19-39-34)22-36(20-27(37)23-40-32-16-7-12-25-10-3-5-14-29(25)32)21-28(38)24-41-33-17-8-13-26-11-4-6-15-30(26)33/h3-6,9-11,14-15,18-19,27-28,31-33,37-38H,7-8,12-13,16-17,20-24H2,1-2H3/t27-,28+,31-,32-,33-/m1/s1
InChIKeySPNBKVUSSNSXEI-CSUOAPIFSA-N
MW562.75 g/mol
LogP5.09
Rot. Bonds14

About (2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol

(2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (PubChem CID 98363453) has the molecular formula C34H46N2O5 and a molecular weight of 562.75 g/mol. Its IUPAC name is (2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
PubChem CID98363453
Molecular FormulaC34H46N2O5
Molecular Weight562.75 g/mol
Exact Mass562.34
IUPAC Name(2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
SMILESCN(C)[C@H](CN(C[C@H](O)CO[C@@H]1CCCc2ccccc21)C[C@@H](O)CO[C@@H]1CCCc2ccccc21)c1ccco1
InChIInChI=1S/C34H46N2O5/c1-35(2)31(34-18-9-19-39-34)22-36(20-27(37)23-40-32-16-7-12-25-10-3-5-14-29(25)32)21-28(38)24-41-33-17-8-13-26-11-4-6-15-30(26)33/h3-6,9-11,14-15,18-19,27-28,31-33,37-38H,7-8,12-13,16-17,20-24H2,1-2H3/t27-,28+,31-,32-,33-/m1/s1
InChIKeySPNBKVUSSNSXEI-CSUOAPIFSA-N
XLogP5.09
TPSA78.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol with MolForge

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Related Compounds

1-[methyl(propyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110909701
(2R)-1-[2-hydroxyethyl(propyl)amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 124804735
3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile
CID 7042052
2-[[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]-methylamino]-N-propan-2-ylacetamide
CID 110882190
1-[methyl(3,3,3-trifluoropropyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110905336
3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile
CID 111753763
3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]-2-methylpropanenitrile
CID 110913031
1-[cyclopropyl(2,2-difluoroethyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 111107406
(2R)-1-methylsulfonyl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 95173175
1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 4555077
(2S)-1-(4-methylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2121484
5-(furan-2-yl)-3-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3,4-oxadiazol-2-one
CID 94065426

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The IUPAC name of (2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (CID 98363453) is (2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is CN(C)[C@H](CN(C[C@H](O)CO[C@@H]1CCCc2ccccc21)C[C@@H](O)CO[C@@H]1CCCc2ccccc21)c1ccco1.
What is the InChIKey of (2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The InChIKey is SPNBKVUSSNSXEI-CSUOAPIFSA-N. The full InChI is InChI=1S/C34H46N2O5/c1-35(2)31(34-18-9-19-39-34)22-36(20-27(37)23-40-32-16-7-12-25-10-3-5-14-29(25)32)21-28(38)24-41-33-17-8-13-26-11-4-6-15-30(26)33/h3-6,9-11,14-15,18-19,27-28,31-33,37-38H,7-8,12-13,16-17,20-24H2,1-2H3/t27-,28+,31-,32-,33-/m1/s1.
What are the key properties of (2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
(2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol has a molecular weight of 562.75 g/mol, XLogP of 5.09, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is sourced from PubChem (CID 98363453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).