[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone

C21H31N3O4 — CID 11509351

IUPAC[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)N3CCOCC3)CC1)O[C@H]2CN
InChIInChI=1S/C21H31N3O4/c1-14-2-3-16-17(20(14)25)12-18(28-19(16)13-22)15-4-6-23(7-5-15)21(26)24-8-10-27-11-9-24/h2-3,15,18-19,25H,4-13,22H2,1H3/t18-,19-/m0/s1
InChIKeyOVWTWTOZFMYVSD-OALUTQOASA-N
MW389.50 g/mol
LogP1.81
Rot. Bonds2

About [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone

[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 11509351) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID11509351
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)N3CCOCC3)CC1)O[C@H]2CN
InChIInChI=1S/C21H31N3O4/c1-14-2-3-16-17(20(14)25)12-18(28-19(16)13-22)15-4-6-23(7-5-15)21(26)24-8-10-27-11-9-24/h2-3,15,18-19,25H,4-13,22H2,1H3/t18-,19-/m0/s1
InChIKeyOVWTWTOZFMYVSD-OALUTQOASA-N
XLogP1.81
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67090556
(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 69465260
(2-chlorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 67089685
naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate
CID 11583156
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 11646437
N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide
CID 58870103
1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 67090255
N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide
CID 58870024
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 58870082
(1R,4S)-1-[[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 11598359
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 11611847
(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
CID 69463502

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 11509351) is [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone is Cc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)N3CCOCC3)CC1)O[C@H]2CN.
What is the InChIKey of [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is OVWTWTOZFMYVSD-OALUTQOASA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14-2-3-16-17(20(14)25)12-18(28-19(16)13-22)15-4-6-23(7-5-15)21(26)24-8-10-27-11-9-24/h2-3,15,18-19,25H,4-13,22H2,1H3/t18-,19-/m0/s1.
What are the key properties of [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 389.50 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 11509351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).