2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide

C26H34N4O6 — CID 11271957

IUPAC2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide
SMILESCOCCNC(=O)C(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C26H34N4O6/c1-34-15-12-27-24(31)26(33)29-13-10-18(11-14-29)30-25(32)20-7-5-4-6-19(20)23(28-30)17-8-9-21(35-2)22(16-17)36-3/h4-5,8-9,16,18-20H,6-7,10-15H2,1-3H3,(H,27,31)/t19-,20+/m0/s1
InChIKeyQKHHPIJAVZQZDT-VQTJNVASSA-N
MW498.58 g/mol
LogP1.59
Rot. Bonds7

About 2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide

2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide (PubChem CID 11271957) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide
PubChem CID11271957
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide
SMILESCOCCNC(=O)C(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C26H34N4O6/c1-34-15-12-27-24(31)26(33)29-13-10-18(11-14-29)30-25(32)20-7-5-4-6-19(20)23(28-30)17-8-9-21(35-2)22(16-17)36-3/h4-5,8-9,16,18-20H,6-7,10-15H2,1-3H3,(H,27,31)/t19-,20+/m0/s1
InChIKeyQKHHPIJAVZQZDT-VQTJNVASSA-N
XLogP1.59
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide?
The IUPAC name of 2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide (CID 11271957) is 2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide.
What is the SMILES notation for 2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide?
The canonical SMILES for 2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide is COCCNC(=O)C(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)CC1.
What is the InChIKey of 2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide?
The InChIKey is QKHHPIJAVZQZDT-VQTJNVASSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-34-15-12-27-24(31)26(33)29-13-10-18(11-14-29)30-25(32)20-7-5-4-6-19(20)23(28-30)17-8-9-21(35-2)22(16-17)36-3/h4-5,8-9,16,18-20H,6-7,10-15H2,1-3H3,(H,27,31)/t19-,20+/m0/s1.
What are the key properties of 2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide?
2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide has a molecular weight of 498.58 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide is sourced from PubChem (CID 11271957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).