3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide

C22H28N4O2 — CID 69043868

IUPAC3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCCN1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C22H28N4O2/c27-21(24-14-17-8-3-4-11-23-17)16-7-5-6-15(12-16)13-20-18-9-1-2-10-19(18)22(28)26-25-20/h5-7,12,17,23H,1-4,8-11,13-14H2,(H,24,27)(H,26,28)
InChIKeyJUSARCZLQRAOLR-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.11
Rot. Bonds5

About 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide

3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide (PubChem CID 69043868) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide
PubChem CID69043868
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCCN1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C22H28N4O2/c27-21(24-14-17-8-3-4-11-23-17)16-7-5-6-15(12-16)13-20-18-9-1-2-10-19(18)22(28)26-25-20/h5-7,12,17,23H,1-4,8-11,13-14H2,(H,24,27)(H,26,28)
InChIKeyJUSARCZLQRAOLR-UHFFFAOYSA-N
XLogP2.11
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide?
The IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide (CID 69043868) is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide?
The canonical SMILES for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide is O=C(NCC1CCCCN1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1.
What is the InChIKey of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide?
The InChIKey is JUSARCZLQRAOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-21(24-14-17-8-3-4-11-23-17)16-7-5-6-15(12-16)13-20-18-9-1-2-10-19(18)22(28)26-25-20/h5-7,12,17,23H,1-4,8-11,13-14H2,(H,24,27)(H,26,28).
What are the key properties of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide?
3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide has a molecular weight of 380.49 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide is sourced from PubChem (CID 69043868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).