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

C25H41N3O4 — CID 68528538

IUPAC[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate
SMILESCCCCN(CCCC)C(=O)ON1CCC([C@@H]2Cc3c(ccc(C)c3O)[C@H](CN)O2)CC1
InChIInChI=1S/C25H41N3O4/c1-4-6-12-27(13-7-5-2)25(30)32-28-14-10-19(11-15-28)22-16-21-20(23(17-26)31-22)9-8-18(3)24(21)29/h8-9,19,22-23,29H,4-7,10-17,26H2,1-3H3/t22-,23-/m0/s1
InChIKeyALTZXVLMCRRFQB-GOTSBHOMSA-N
MW447.62 g/mol
LogP4.31
Rot. Bonds9

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

[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate (PubChem CID 68528538) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 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] N,N-dibutylcarbamate.

Molecular Properties

Compound Name[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate
PubChem CID68528538
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Name[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate
SMILESCCCCN(CCCC)C(=O)ON1CCC([C@@H]2Cc3c(ccc(C)c3O)[C@H](CN)O2)CC1
InChIInChI=1S/C25H41N3O4/c1-4-6-12-27(13-7-5-2)25(30)32-28-14-10-19(11-15-28)22-16-21-20(23(17-26)31-22)9-8-18(3)24(21)29/h8-9,19,22-23,29H,4-7,10-17,26H2,1-3H3/t22-,23-/m0/s1
InChIKeyALTZXVLMCRRFQB-GOTSBHOMSA-N
XLogP4.31
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate with MolForge

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Related Compounds

[1R.3S] 1-Aminomethyl-3-cyclohexyl-3,4-dihydro-5-hydroxy-6-methyl-1H-2-benzopyran hydrobromide
CID 45261247
(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide
CID 45261271
(1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 45261392
(1R,3S)-1-(aminomethyl)-3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11519238
(1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11562430
(1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11574540
(1R,3S)-1-(aminomethyl)-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11589086
(1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11611079
(4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate
CID 11647305
(1R,3S)-1-(aminomethyl)-3-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11704086
1-Aminomethyl-3-cyclohexyl-6-methyl-isochroman-5-ol; hydrobromide
CID 15711850
3-Cyclohexyl-6-methyl-1-methylaminomethyl-isochroman-5-ol; hydrobromide
CID 15711855

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] N,N-dibutylcarbamate?
The IUPAC name of [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate (CID 68528538) is [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate.
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] N,N-dibutylcarbamate?
The canonical SMILES for [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate is CCCCN(CCCC)C(=O)ON1CCC([C@@H]2Cc3c(ccc(C)c3O)[C@H](CN)O2)CC1.
What is the InChIKey of [4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate?
The InChIKey is ALTZXVLMCRRFQB-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-4-6-12-27(13-7-5-2)25(30)32-28-14-10-19(11-15-28)22-16-21-20(23(17-26)31-22)9-8-18(3)24(21)29/h8-9,19,22-23,29H,4-7,10-17,26H2,1-3H3/t22-,23-/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] N,N-dibutylcarbamate?
[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl] N,N-dibutylcarbamate has a molecular weight of 447.62 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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] N,N-dibutylcarbamate is sourced from PubChem (CID 68528538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).