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

C65H71N5O4 — CID 167625946

IUPACbis(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
SMILESCNCC1OCCc2c(-c3ccccc3)cccc21.CNCC1OCCc2c(-c3ccccc3)cccc21.NCC1OCCc2c(-c3ccccc3)cccc21.NCC1OCCc2c(-c3cccnc3)cccc21
InChIInChI=1S/2C17H19NO.C16H17NO.C15H16N2O/c2*1-18-12-17-16-9-5-8-14(15(16)10-11-19-17)13-6-3-2-4-7-13;17-11-16-15-8-4-7-13(14(15)9-10-18-16)12-5-2-1-3-6-12;16-9-15-14-5-1-4-12(13(14)6-8-18-15)11-3-2-7-17-10-11/h2*2-9,17-18H,10-12H2,1H3;1-8,16H,9-11,17H2;1-5,7,10,15H,6,8-9,16H2
InChIKeyNCHMEHBNKSYIOP-UHFFFAOYSA-N
MW986.31 g/mol
LogP11.62
Rot. Bonds10

About 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

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 (PubChem CID 167625946) has the molecular formula C65H71N5O4 and a molecular weight of 986.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID167625946
Molecular FormulaC65H71N5O4
Molecular Weight986.31 g/mol
Exact Mass985.55
IUPAC Namebis(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
SMILESCNCC1OCCc2c(-c3ccccc3)cccc21.CNCC1OCCc2c(-c3ccccc3)cccc21.NCC1OCCc2c(-c3ccccc3)cccc21.NCC1OCCc2c(-c3cccnc3)cccc21
InChIInChI=1S/2C17H19NO.C16H17NO.C15H16N2O/c2*1-18-12-17-16-9-5-8-14(15(16)10-11-19-17)13-6-3-2-4-7-13;17-11-16-15-8-4-7-13(14(15)9-10-18-16)12-5-2-1-3-6-12;16-9-15-14-5-1-4-12(13(14)6-8-18-15)11-3-2-7-17-10-11/h2*2-9,17-18H,10-12H2,1H3;1-8,16H,9-11,17H2;1-5,7,10,15H,6,8-9,16H2
InChIKeyNCHMEHBNKSYIOP-UHFFFAOYSA-N
XLogP11.62
TPSA125.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.31
LogP ≤ 511.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-1-[(1R)-5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460178
N-methyl-1-(5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460383
[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460707
N-methyl-1-[(1R)-5-pyrimidin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460474
N-methyl-1-[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460678
1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride
CID 156579260
N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 171496662
N-methyl-1-[5-(1,2-oxazol-5-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460481
N-methyl-1-[(1R)-5-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460565
N-methyl-1-[(1R)-5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460821
N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine
CID 137460135
[(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC1OCCc2c(-c3ccccc3)cccc21.CNCC1OCCc2c(-c3ccccc3)cccc21.NCC1OCCc2c(-c3ccccc3)cccc21.NCC1OCCc2c(-c3cccnc3)cccc21.
What is the InChIKey of 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?
The InChIKey is NCHMEHBNKSYIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19NO.C16H17NO.C15H16N2O/c2*1-18-12-17-16-9-5-8-14(15(16)10-11-19-17)13-6-3-2-4-7-13;17-11-16-15-8-4-7-13(14(15)9-10-18-16)12-5-2-1-3-6-12;16-9-15-14-5-1-4-12(13(14)6-8-18-15)11-3-2-7-17-10-11/h2*2-9,17-18H,10-12H2,1H3;1-8,16H,9-11,17H2;1-5,7,10,15H,6,8-9,16H2.
What are the key properties of 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?
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 has a molecular weight of 986.31 g/mol, XLogP of 11.62, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167625946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).