[1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate

C25H28FN5O4 — CID 90971698

IUPAC[1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate
SMILESCOc1ccc(F)cc1-c1cc(C#N)c(OC(=O)N2CCN(C)CC2)c2c1CCN(C)C2C(N)=O
InChIInChI=1S/C25H28FN5O4/c1-29-8-10-31(11-9-29)25(33)35-23-15(14-27)12-18(19-13-16(26)4-5-20(19)34-3)17-6-7-30(2)22(21(17)23)24(28)32/h4-5,12-13,22H,6-11H2,1-3H3,(H2,28,32)
InChIKeyCTJHQGPUJCOIBS-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.13
Rot. Bonds4

About [1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate

[1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 90971698) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is [1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate
PubChem CID90971698
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name[1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate
SMILESCOc1ccc(F)cc1-c1cc(C#N)c(OC(=O)N2CCN(C)CC2)c2c1CCN(C)C2C(N)=O
InChIInChI=1S/C25H28FN5O4/c1-29-8-10-31(11-9-29)25(33)35-23-15(14-27)12-18(19-13-16(26)4-5-20(19)34-3)17-6-7-30(2)22(21(17)23)24(28)32/h4-5,12-13,22H,6-11H2,1-3H3,(H2,28,32)
InChIKeyCTJHQGPUJCOIBS-UHFFFAOYSA-N
XLogP2.13
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate (CID 90971698) is [1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate is COc1ccc(F)cc1-c1cc(C#N)c(OC(=O)N2CCN(C)CC2)c2c1CCN(C)C2C(N)=O.
What is the InChIKey of [1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is CTJHQGPUJCOIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-29-8-10-31(11-9-29)25(33)35-23-15(14-27)12-18(19-13-16(26)4-5-20(19)34-3)17-6-7-30(2)22(21(17)23)24(28)32/h4-5,12-13,22H,6-11H2,1-3H3,(H2,28,32).
What are the key properties of [1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate?
[1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90971698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).