7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine

C27H26Cl2N4O3 — CID 73426390

IUPAC7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3cc(Nc4ccc(CN5CCOCC5)cn4)ncc3c2)c1Cl
InChIInChI=1S/C27H26Cl2N4O3/c1-34-21-13-22(35-2)27(29)25(26(21)28)19-5-4-18-12-24(31-15-20(18)11-19)32-23-6-3-17(14-30-23)16-33-7-9-36-10-8-33/h3-6,11-15H,7-10,16H2,1-2H3,(H,30,31,32)
InChIKeyKDFDPDADGXTYGS-UHFFFAOYSA-N
MW525.44 g/mol
LogP6.20
Rot. Bonds7

About 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine

7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine (PubChem CID 73426390) has the molecular formula C27H26Cl2N4O3 and a molecular weight of 525.44 g/mol. Its IUPAC name is 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine.

Molecular Properties

Compound Name7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine
PubChem CID73426390
Molecular FormulaC27H26Cl2N4O3
Molecular Weight525.44 g/mol
Exact Mass524.14
IUPAC Name7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3cc(Nc4ccc(CN5CCOCC5)cn4)ncc3c2)c1Cl
InChIInChI=1S/C27H26Cl2N4O3/c1-34-21-13-22(35-2)27(29)25(26(21)28)19-5-4-18-12-24(31-15-20(18)11-19)32-23-6-3-17(14-30-23)16-33-7-9-36-10-8-33/h3-6,11-15H,7-10,16H2,1-2H3,(H,30,31,32)
InChIKeyKDFDPDADGXTYGS-UHFFFAOYSA-N
XLogP6.20
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine?
The IUPAC name of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine (CID 73426390) is 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine.
What is the SMILES notation for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine?
The canonical SMILES for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine is COc1cc(OC)c(Cl)c(-c2ccc3cc(Nc4ccc(CN5CCOCC5)cn4)ncc3c2)c1Cl.
What is the InChIKey of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine?
The InChIKey is KDFDPDADGXTYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3/c1-34-21-13-22(35-2)27(29)25(26(21)28)19-5-4-18-12-24(31-15-20(18)11-19)32-23-6-3-17(14-30-23)16-33-7-9-36-10-8-33/h3-6,11-15H,7-10,16H2,1-2H3,(H,30,31,32).
What are the key properties of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine?
7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine has a molecular weight of 525.44 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]isoquinolin-3-amine is sourced from PubChem (CID 73426390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).