tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine

C50H56N6O5 — CID 161079764

IUPACtert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESCC(C)(C)OC(=O)NC[C@H]1OCCc2cc(-c3cccnc3)ccc21.NC[C@@H]1OCCc2cc(-c3cccnc3)ccc21.NC[C@H]1OCCc2cc(-c3cccnc3)ccc21
InChIInChI=1S/C20H24N2O3.2C15H16N2O/c1-20(2,3)25-19(23)22-13-18-17-7-6-14(11-15(17)8-10-24-18)16-5-4-9-21-12-16;2*16-9-15-14-4-3-11(8-12(14)5-7-18-15)13-2-1-6-17-10-13/h4-7,9,11-12,18H,8,10,13H2,1-3H3,(H,22,23);2*1-4,6,8,10,15H,5,7,9,16H2/t18-;2*15-/m110/s1
InChIKeyUFTJIEURQJYUTQ-HBDBPVABSA-N
MW821.04 g/mol
LogP8.53
Rot. Bonds7

About tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine

tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine (PubChem CID 161079764) has the molecular formula C50H56N6O5 and a molecular weight of 821.04 g/mol. Its IUPAC name is tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine.

Molecular Properties

Compound Nametert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
PubChem CID161079764
Molecular FormulaC50H56N6O5
Molecular Weight821.04 g/mol
Exact Mass820.43
IUPAC Nametert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESCC(C)(C)OC(=O)NC[C@H]1OCCc2cc(-c3cccnc3)ccc21.NC[C@@H]1OCCc2cc(-c3cccnc3)ccc21.NC[C@H]1OCCc2cc(-c3cccnc3)ccc21
InChIInChI=1S/C20H24N2O3.2C15H16N2O/c1-20(2,3)25-19(23)22-13-18-17-7-6-14(11-15(17)8-10-24-18)16-5-4-9-21-12-16;2*16-9-15-14-4-3-11(8-12(14)5-7-18-15)13-2-1-6-17-10-13/h4-7,9,11-12,18H,8,10,13H2,1-3H3,(H,22,23);2*1-4,6,8,10,15H,5,7,9,16H2/t18-;2*15-/m110/s1
InChIKeyUFTJIEURQJYUTQ-HBDBPVABSA-N
XLogP8.53
TPSA156.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine with MolForge

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Related Compounds

tert-butyl N-[[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137476970
[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137476884
tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 140959168
tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137476982
butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate
CID 142739191
tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137477358
tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137477360
tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate
CID 175402544
methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137460155
tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 165145590
N-methyl-1-[(1R)-5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460178
tert-butyl N-(2-amino-4-pyridin-3-ylphenyl)carbamate
CID 67289423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The IUPAC name of tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine (CID 161079764) is tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine.
What is the SMILES notation for tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The canonical SMILES for tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine is CC(C)(C)OC(=O)NC[C@H]1OCCc2cc(-c3cccnc3)ccc21.NC[C@@H]1OCCc2cc(-c3cccnc3)ccc21.NC[C@H]1OCCc2cc(-c3cccnc3)ccc21.
What is the InChIKey of tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The InChIKey is UFTJIEURQJYUTQ-HBDBPVABSA-N. The full InChI is InChI=1S/C20H24N2O3.2C15H16N2O/c1-20(2,3)25-19(23)22-13-18-17-7-6-14(11-15(17)8-10-24-18)16-5-4-9-21-12-16;2*16-9-15-14-4-3-11(8-12(14)5-7-18-15)13-2-1-6-17-10-13/h4-7,9,11-12,18H,8,10,13H2,1-3H3,(H,22,23);2*1-4,6,8,10,15H,5,7,9,16H2/t18-;2*15-/m110/s1.
What are the key properties of tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine?
tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine has a molecular weight of 821.04 g/mol, XLogP of 8.53, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine is sourced from PubChem (CID 161079764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).