naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate

C27H30N2O4 — CID 11583156

IUPACnaphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)Oc3ccc4ccccc4c3)CC1)O[C@H]2CN
InChIInChI=1S/C27H30N2O4/c1-17-6-9-22-23(26(17)30)15-24(33-25(22)16-28)19-10-12-29(13-11-19)27(31)32-21-8-7-18-4-2-3-5-20(18)14-21/h2-9,14,19,24-25,30H,10-13,15-16,28H2,1H3/t24-,25-/m0/s1
InChIKeySDEIHBIEJRKIES-DQEYMECFSA-N
MW446.55 g/mol
LogP4.71
Rot. Bonds3

About naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate

naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate (PubChem CID 11583156) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate
PubChem CID11583156
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namenaphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)Oc3ccc4ccccc4c3)CC1)O[C@H]2CN
InChIInChI=1S/C27H30N2O4/c1-17-6-9-22-23(26(17)30)15-24(33-25(22)16-28)19-10-12-29(13-11-19)27(31)32-21-8-7-18-4-2-3-5-20(18)14-21/h2-9,14,19,24-25,30H,10-13,15-16,28H2,1H3/t24-,25-/m0/s1
InChIKeySDEIHBIEJRKIES-DQEYMECFSA-N
XLogP4.71
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
1-(aminomethyl)-6-methyl-3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 67090255
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-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid
CID 68534386
(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
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
2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone
CID 89088660
benzyl 4-(oxiran-2-yl)piperidine-1-carboxylate;ethane
CID 145307834
1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol
CID 154704669
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418
phenyl 4-(methoxymethyl)piperidine-1-carboxylate
CID 63999252

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate?
The IUPAC name of naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate (CID 11583156) is naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate?
The canonical SMILES for naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate is Cc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)Oc3ccc4ccccc4c3)CC1)O[C@H]2CN.
What is the InChIKey of naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate?
The InChIKey is SDEIHBIEJRKIES-DQEYMECFSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-17-6-9-22-23(26(17)30)15-24(33-25(22)16-28)19-10-12-29(13-11-19)27(31)32-21-8-7-18-4-2-3-5-20(18)14-21/h2-9,14,19,24-25,30H,10-13,15-16,28H2,1H3/t24-,25-/m0/s1.
What are the key properties of naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate?
naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11583156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).