(1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol

C23H30N2O2 — CID 11624807

IUPAC(1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C23H30N2O2/c1-16-7-8-19-20(23(16)26)13-21(27-22(19)14-24)18-9-11-25(12-10-18)15-17-5-3-2-4-6-17/h2-8,18,21-22,26H,9-15,24H2,1H3/t21-,22-/m0/s1
InChIKeyJCMGZTZNYJBGOG-VXKWHMMOSA-N
MW366.50 g/mol
LogP3.55
Rot. Bonds4

About (1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11624807) has the molecular formula C23H30N2O2 and a molecular weight of 366.50 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11624807
Molecular FormulaC23H30N2O2
Molecular Weight366.50 g/mol
Exact Mass366.23
IUPAC Name(1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C23H30N2O2/c1-16-7-8-19-20(23(16)26)13-21(27-22(19)14-24)18-9-11-25(12-10-18)15-17-5-3-2-4-6-17/h2-8,18,21-22,26H,9-15,24H2,1H3/t21-,22-/m0/s1
InChIKeyJCMGZTZNYJBGOG-VXKWHMMOSA-N
XLogP3.55
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.55
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)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 11624807) is (1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccccc3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is JCMGZTZNYJBGOG-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-16-7-8-19-20(23(16)26)13-21(27-22(19)14-24)18-9-11-25(12-10-18)15-17-5-3-2-4-6-17/h2-8,18,21-22,26H,9-15,24H2,1H3/t21-,22-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 366.50 g/mol, XLogP of 3.55, 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)-3-(1-benzylpiperidin-4-yl)-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11624807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).