(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride

C26H33Cl2N3O2 — CID 67089703

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cnc4ccccc4c3)CC1)O[C@H]2CN.Cl.Cl
InChIInChI=1S/C26H31N3O2.2ClH/c1-17-6-7-21-22(26(17)30)13-24(31-25(21)14-27)19-8-10-29(11-9-19)16-18-12-20-4-2-3-5-23(20)28-15-18;;/h2-7,12,15,19,24-25,30H,8-11,13-14,16,27H2,1H3;2*1H/t24-,25-;;/m0../s1
InChIKeyCTFXUQKKCLAIIM-LXTBHBSOSA-N
MW490.48 g/mol
LogP4.95
Rot. Bonds4

About (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride (PubChem CID 67089703) has the molecular formula C26H33Cl2N3O2 and a molecular weight of 490.48 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
PubChem CID67089703
Molecular FormulaC26H33Cl2N3O2
Molecular Weight490.48 g/mol
Exact Mass489.19
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cnc4ccccc4c3)CC1)O[C@H]2CN.Cl.Cl
InChIInChI=1S/C26H31N3O2.2ClH/c1-17-6-7-21-22(26(17)30)13-24(31-25(21)14-27)19-8-10-29(11-9-19)16-18-12-20-4-2-3-5-23(20)28-15-18;;/h2-7,12,15,19,24-25,30H,8-11,13-14,16,27H2,1H3;2*1H/t24-,25-;;/m0../s1
InChIKeyCTFXUQKKCLAIIM-LXTBHBSOSA-N
XLogP4.95
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride (CID 67089703) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cnc4ccccc4c3)CC1)O[C@H]2CN.Cl.Cl.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The InChIKey is CTFXUQKKCLAIIM-LXTBHBSOSA-N. The full InChI is InChI=1S/C26H31N3O2.2ClH/c1-17-6-7-21-22(26(17)30)13-24(31-25(21)14-27)19-8-10-29(11-9-19)16-18-12-20-4-2-3-5-23(20)28-15-18;;/h2-7,12,15,19,24-25,30H,8-11,13-14,16,27H2,1H3;2*1H/t24-,25-;;/m0../s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride has a molecular weight of 490.48 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride is sourced from PubChem (CID 67089703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).