(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol

C24H32N2O2 — CID 11696596

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccccc1CN1CCC([C@@H]2Cc3c(ccc(C)c3O)[C@H](CN)O2)CC1
InChIInChI=1S/C24H32N2O2/c1-16-5-3-4-6-19(16)15-26-11-9-18(10-12-26)22-13-21-20(23(14-25)28-22)8-7-17(2)24(21)27/h3-8,18,22-23,27H,9-15,25H2,1-2H3/t22-,23-/m0/s1
InChIKeyXYKRNFIPXVXEFN-GOTSBHOMSA-N
MW380.53 g/mol
LogP3.86
Rot. Bonds4

About (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11696596) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11696596
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccccc1CN1CCC([C@@H]2Cc3c(ccc(C)c3O)[C@H](CN)O2)CC1
InChIInChI=1S/C24H32N2O2/c1-16-5-3-4-6-19(16)15-26-11-9-18(10-12-26)22-13-21-20(23(14-25)28-22)8-7-17(2)24(21)27/h3-8,18,22-23,27H,9-15,25H2,1-2H3/t22-,23-/m0/s1
InChIKeyXYKRNFIPXVXEFN-GOTSBHOMSA-N
XLogP3.86
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (CID 11696596) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is Cc1ccccc1CN1CCC([C@@H]2Cc3c(ccc(C)c3O)[C@H](CN)O2)CC1.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is XYKRNFIPXVXEFN-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-16-5-3-4-6-19(16)15-26-11-9-18(10-12-26)22-13-21-20(23(14-25)28-22)8-7-17(2)24(21)27/h3-8,18,22-23,27H,9-15,25H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 380.53 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11696596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).