6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one

C26H31N3O4 — CID 5322758

IUPAC6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one
SMILESCOc1cc2c(C(=O)N3CCN(c4ccccc4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C26H31N3O4/c1-18(2)16-29-17-22(20-14-23(32-3)24(33-4)15-21(20)25(29)30)26(31)28-12-10-27(11-13-28)19-8-6-5-7-9-19/h5-9,14-15,17-18H,10-13,16H2,1-4H3
InChIKeyPGMAASLEZBWDFV-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.64
Rot. Bonds6

About 6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one

6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one (PubChem CID 5322758) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one
PubChem CID5322758
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one
SMILESCOc1cc2c(C(=O)N3CCN(c4ccccc4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C26H31N3O4/c1-18(2)16-29-17-22(20-14-23(32-3)24(33-4)15-21(20)25(29)30)26(31)28-12-10-27(11-13-28)19-8-6-5-7-9-19/h5-9,14-15,17-18H,10-13,16H2,1-4H3
InChIKeyPGMAASLEZBWDFV-UHFFFAOYSA-N
XLogP3.64
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 5322774
ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate
CID 5322748
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 15996575
(4-phenylpiperazin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 7892809
2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71565998
4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 71565997
6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
CID 5322772
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 22422729
3-[4-(2-methoxybenzoyl)piperazin-1-yl]-1-(2-methylpropyl)quinoxalin-2-one
CID 53131556
[4-(benzylamino)-2-methoxyphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 68579259
2-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 4212754
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112763080

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one (CID 5322758) is 6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one is COc1cc2c(C(=O)N3CCN(c4ccccc4)CC3)cn(CC(C)C)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one?
The InChIKey is PGMAASLEZBWDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18(2)16-29-17-22(20-14-23(32-3)24(33-4)15-21(20)25(29)30)26(31)28-12-10-27(11-13-28)19-8-6-5-7-9-19/h5-9,14-15,17-18H,10-13,16H2,1-4H3.
What are the key properties of 6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one?
6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one has a molecular weight of 449.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 5322758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).