2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride

C32H29ClN4O5 — CID 45260747

IUPAC2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(c1ccnc(-n3ccc4c(OCc5cccnc5)cccc4c3=O)c1)=N[C@H](CO)C2.Cl
InChIInChI=1S/C32H28N4O5.ClH/c1-39-28-14-22-13-23(18-37)35-31(26(22)16-29(28)40-2)21-8-11-34-30(15-21)36-12-9-24-25(32(36)38)6-3-7-27(24)41-19-20-5-4-10-33-17-20;/h3-12,14-17,23,37H,13,18-19H2,1-2H3;1H/t23-;/m0./s1
InChIKeyQXQATGMAYITDDO-BQAIUKQQSA-N
MW585.06 g/mol
LogP4.55
Rot. Bonds8

About 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride

2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride (PubChem CID 45260747) has the molecular formula C32H29ClN4O5 and a molecular weight of 585.06 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride
PubChem CID45260747
Molecular FormulaC32H29ClN4O5
Molecular Weight585.06 g/mol
Exact Mass584.18
IUPAC Name2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(c1ccnc(-n3ccc4c(OCc5cccnc5)cccc4c3=O)c1)=N[C@H](CO)C2.Cl
InChIInChI=1S/C32H28N4O5.ClH/c1-39-28-14-22-13-23(18-37)35-31(26(22)16-29(28)40-2)21-8-11-34-30(15-21)36-12-9-24-25(32(36)38)6-3-7-27(24)41-19-20-5-4-10-33-17-20;/h3-12,14-17,23,37H,13,18-19H2,1-2H3;1H/t23-;/m0./s1
InChIKeyQXQATGMAYITDDO-BQAIUKQQSA-N
XLogP4.55
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.06
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride?
The IUPAC name of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride (CID 45260747) is 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride is COc1cc2c(cc1OC)C(c1ccnc(-n3ccc4c(OCc5cccnc5)cccc4c3=O)c1)=N[C@H](CO)C2.Cl.
What is the InChIKey of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride?
The InChIKey is QXQATGMAYITDDO-BQAIUKQQSA-N. The full InChI is InChI=1S/C32H28N4O5.ClH/c1-39-28-14-22-13-23(18-37)35-31(26(22)16-29(28)40-2)21-8-11-34-30(15-21)36-12-9-24-25(32(36)38)6-3-7-27(24)41-19-20-5-4-10-33-17-20;/h3-12,14-17,23,37H,13,18-19H2,1-2H3;1H/t23-;/m0./s1.
What are the key properties of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride?
2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride has a molecular weight of 585.06 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 45260747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).