3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione

C25H31N3O5 — CID 1318880

IUPAC3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione
SMILESCOc1ccc(-n2c3c(cc(C(=O)N4CCN(CCO)CC4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H31N3O5/c1-25(2)15-21-19(22(30)16-25)14-20(23(31)27-10-8-26(9-11-27)12-13-29)24(32)28(21)17-4-6-18(33-3)7-5-17/h4-7,14,29H,8-13,15-16H2,1-3H3
InChIKeyKEFHGMKAPFKVCQ-UHFFFAOYSA-N
MW453.54 g/mol
LogP1.75
Rot. Bonds5

About 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione

3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione (PubChem CID 1318880) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione
PubChem CID1318880
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione
SMILESCOc1ccc(-n2c3c(cc(C(=O)N4CCN(CCO)CC4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H31N3O5/c1-25(2)15-21-19(22(30)16-25)14-20(23(31)27-10-8-26(9-11-27)12-13-29)24(32)28(21)17-4-6-18(33-3)7-5-17/h4-7,14,29H,8-13,15-16H2,1-3H3
InChIKeyKEFHGMKAPFKVCQ-UHFFFAOYSA-N
XLogP1.75
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione (CID 1318880) is 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione is COc1ccc(-n2c3c(cc(C(=O)N4CCN(CCO)CC4)c2=O)C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione?
The InChIKey is KEFHGMKAPFKVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-25(2)15-21-19(22(30)16-25)14-20(23(31)27-10-8-26(9-11-27)12-13-29)24(32)28(21)17-4-6-18(33-3)7-5-17/h4-7,14,29H,8-13,15-16H2,1-3H3.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione?
3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione has a molecular weight of 453.54 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione is sourced from PubChem (CID 1318880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).