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

C21H26N4O2 — CID 90302831

IUPACN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide
SMILESO=C(NC1(Cc2n[nH]c(=O)c3c2CCCC3)CCCNC1)c1ccccc1
InChIInChI=1S/C21H26N4O2/c26-19(15-7-2-1-3-8-15)23-21(11-6-12-22-14-21)13-18-16-9-4-5-10-17(16)20(27)25-24-18/h1-3,7-8,22H,4-6,9-14H2,(H,23,26)(H,25,27)
InChIKeyTVYIOJAZJPDVQY-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.74
Rot. Bonds4

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

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide (PubChem CID 90302831) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide
PubChem CID90302831
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide
SMILESO=C(NC1(Cc2n[nH]c(=O)c3c2CCCC3)CCCNC1)c1ccccc1
InChIInChI=1S/C21H26N4O2/c26-19(15-7-2-1-3-8-15)23-21(11-6-12-22-14-21)13-18-16-9-4-5-10-17(16)20(27)25-24-18/h1-3,7-8,22H,4-6,9-14H2,(H,23,26)(H,25,27)
InChIKeyTVYIOJAZJPDVQY-UHFFFAOYSA-N
XLogP1.74
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide?
The IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide (CID 90302831) is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide.
What is the SMILES notation for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide?
The canonical SMILES for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide is O=C(NC1(Cc2n[nH]c(=O)c3c2CCCC3)CCCNC1)c1ccccc1.
What is the InChIKey of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide?
The InChIKey is TVYIOJAZJPDVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-19(15-7-2-1-3-8-15)23-21(11-6-12-22-14-21)13-18-16-9-4-5-10-17(16)20(27)25-24-18/h1-3,7-8,22H,4-6,9-14H2,(H,23,26)(H,25,27).
What are the key properties of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide?
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide has a molecular weight of 366.47 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 90302831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).