tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate

C21H26N2O3 — CID 137477358

IUPACtert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
SMILESCN(CC1OCCc2c(-c3cccnc3)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)23(4)14-19-18-9-5-8-16(17(18)10-12-25-19)15-7-6-11-22-13-15/h5-9,11,13,19H,10,12,14H2,1-4H3
InChIKeyYNOLFWPFARKEIL-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.23
Rot. Bonds3

About tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate

tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate (PubChem CID 137477358) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
PubChem CID137477358
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
SMILESCN(CC1OCCc2c(-c3cccnc3)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)23(4)14-19-18-9-5-8-16(17(18)10-12-25-19)15-7-6-11-22-13-15/h5-9,11,13,19H,10,12,14H2,1-4H3
InChIKeyYNOLFWPFARKEIL-UHFFFAOYSA-N
XLogP4.23
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate
CID 137460810
tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 171496789
tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 134215152
tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 137477392
tert-butyl N-[(6-bromo-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-N-methylcarbamate
CID 137460512
tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate;tert-butyl N-[[(1S)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate;tert-butyl N-[(5-chloro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate;1-[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;methane;dihydrochloride
CID 167550598
N-methyl-1-[(1R)-5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460178
tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 140959168
N,N-dimethyl-1-[(1R)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;N,N-dimethyl-1-[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 160587545
N,N-dimethyl-1-[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460717
bis(N-methyl-1-(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine);(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine;(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 167625946
tert-butyl N-[(8-cyano-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 134215159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate (CID 137477358) is tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate is CN(CC1OCCc2c(-c3cccnc3)cccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
The InChIKey is YNOLFWPFARKEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)23(4)14-19-18-9-5-8-16(17(18)10-12-25-19)15-7-6-11-22-13-15/h5-9,11,13,19H,10,12,14H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate has a molecular weight of 354.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate is sourced from PubChem (CID 137477358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).