N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine

C56H52N8O4 — CID 139164271

IUPACN,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine
SMILESCOc1ccc2ccnc(CN(Cc3ccccn3)Cc3nccc4ccc(OC)cc34)c2c1.COc1ccc2ccnc(CN(Cc3ccccn3)Cc3nccc4ccc(OC)cc34)c2c1
InChIInChI=1S/2C28H26N4O2/c2*1-33-23-8-6-20-10-13-30-27(25(20)15-23)18-32(17-22-5-3-4-12-29-22)19-28-26-16-24(34-2)9-7-21(26)11-14-31-28/h2*3-16H,17-19H2,1-2H3
InChIKeyRVLGTZYBOMJMHD-UHFFFAOYSA-N
MW901.08 g/mol
LogP10.80
Rot. Bonds16

About N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine

N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine (PubChem CID 139164271) has the molecular formula C56H52N8O4 and a molecular weight of 901.08 g/mol. Its IUPAC name is N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine.

Molecular Properties

Compound NameN,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine
PubChem CID139164271
Molecular FormulaC56H52N8O4
Molecular Weight901.08 g/mol
Exact Mass900.41
IUPAC NameN,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine
SMILESCOc1ccc2ccnc(CN(Cc3ccccn3)Cc3nccc4ccc(OC)cc34)c2c1.COc1ccc2ccnc(CN(Cc3ccccn3)Cc3nccc4ccc(OC)cc34)c2c1
InChIInChI=1S/2C28H26N4O2/c2*1-33-23-8-6-20-10-13-30-27(25(20)15-23)18-32(17-22-5-3-4-12-29-22)19-28-26-16-24(34-2)9-7-21(26)11-14-31-28/h2*3-16H,17-19H2,1-2H3
InChIKeyRVLGTZYBOMJMHD-UHFFFAOYSA-N
XLogP10.80
TPSA120.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.08
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

Coralyne chloride
CID 23306
Coralyne
CID 23307
Pseudopalmatine
CID 644002
5-methoxy-N-propyl-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 45486360
(-)-(S)-6-(Propyl(2-(4-(quinolin-4-yl)piperazin-1-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 45486364
Methyl 3-phenyl-7-isoquinolinyl ether
CID 1235204
4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
7-Methoxy-3-(4-methoxyphenyl)isoquinoline
CID 44142276
4-(4-Methoxyphenyl)-2-methyl-7-(3-(4-(pyridin-4-yl)piperazin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44430380
Coralyne chloride hydrate
CID 6419900
4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 630929
1-[3-(6,7-Dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
CID 23630492

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine?
The IUPAC name of N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine (CID 139164271) is N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine.
What is the SMILES notation for N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine?
The canonical SMILES for N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine is COc1ccc2ccnc(CN(Cc3ccccn3)Cc3nccc4ccc(OC)cc34)c2c1.COc1ccc2ccnc(CN(Cc3ccccn3)Cc3nccc4ccc(OC)cc34)c2c1.
What is the InChIKey of N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine?
The InChIKey is RVLGTZYBOMJMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H26N4O2/c2*1-33-23-8-6-20-10-13-30-27(25(20)15-23)18-32(17-22-5-3-4-12-29-22)19-28-26-16-24(34-2)9-7-21(26)11-14-31-28/h2*3-16H,17-19H2,1-2H3.
What are the key properties of N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine?
N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine has a molecular weight of 901.08 g/mol, XLogP of 10.80, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(7-methoxyisoquinolin-1-yl)methyl]-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 139164271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).