(3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone

C30H31NO6 — CID 86685214

IUPAC(3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone
SMILESCCCOc1c(OC)cc(C(=O)c2cncc3c(OCc4ccccc4)c(OCC)ccc23)cc1OC
InChIInChI=1S/C30H31NO6/c1-5-14-36-30-26(33-3)15-21(16-27(30)34-4)28(32)23-17-31-18-24-22(23)12-13-25(35-6-2)29(24)37-19-20-10-8-7-9-11-20/h7-13,15-18H,5-6,14,19H2,1-4H3
InChIKeyXTNPPDXMVIXSCU-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.25
Rot. Bonds12

About (3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone

(3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone (PubChem CID 86685214) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone
PubChem CID86685214
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name(3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone
SMILESCCCOc1c(OC)cc(C(=O)c2cncc3c(OCc4ccccc4)c(OCC)ccc23)cc1OC
InChIInChI=1S/C30H31NO6/c1-5-14-36-30-26(33-3)15-21(16-27(30)34-4)28(32)23-17-31-18-24-22(23)12-13-25(35-6-2)29(24)37-19-20-10-8-7-9-11-20/h7-13,15-18H,5-6,14,19H2,1-4H3
InChIKeyXTNPPDXMVIXSCU-UHFFFAOYSA-N
XLogP6.25
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone with MolForge

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Related Compounds

(8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone
CID 54760524
O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride
CID 54761266
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 24548570
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
3-amino-1-(3-ethoxy-2-phenylmethoxyphenyl)propan-1-one
CID 117482319
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324272
N-[2-(dimethylamino)-2-oxoethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 24512905
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone?
The IUPAC name of (3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone (CID 86685214) is (3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone.
What is the SMILES notation for (3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone?
The canonical SMILES for (3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone is CCCOc1c(OC)cc(C(=O)c2cncc3c(OCc4ccccc4)c(OCC)ccc23)cc1OC.
What is the InChIKey of (3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone?
The InChIKey is XTNPPDXMVIXSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-5-14-36-30-26(33-3)15-21(16-27(30)34-4)28(32)23-17-31-18-24-22(23)12-13-25(35-6-2)29(24)37-19-20-10-8-7-9-11-20/h7-13,15-18H,5-6,14,19H2,1-4H3.
What are the key properties of (3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone?
(3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone has a molecular weight of 501.58 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone is sourced from PubChem (CID 86685214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).