4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide

C27H27N5O — CID 42690736

IUPAC4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide
SMILESO=C(NCc1cccnc1)c1nnc(N2CCC(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C27H27N5O/c33-27(29-19-22-9-6-14-28-18-22)25-23-10-4-5-11-24(23)26(31-30-25)32-15-12-21(13-16-32)17-20-7-2-1-3-8-20/h1-11,14,18,21H,12-13,15-17,19H2,(H,29,33)
InChIKeyAGQWCMFEHUACAV-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.41
Rot. Bonds6

About 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide

4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide (PubChem CID 42690736) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide
PubChem CID42690736
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide
SMILESO=C(NCc1cccnc1)c1nnc(N2CCC(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C27H27N5O/c33-27(29-19-22-9-6-14-28-18-22)25-23-10-4-5-11-24(23)26(31-30-25)32-15-12-21(13-16-32)17-20-7-2-1-3-8-20/h1-11,14,18,21H,12-13,15-17,19H2,(H,29,33)
InChIKeyAGQWCMFEHUACAV-UHFFFAOYSA-N
XLogP4.41
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 42690720
4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide
CID 42878260
2-(4-benzylpiperidine-1-carbonyl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 109137057
2-(4-benzylpiperidin-1-yl)-5-(2-methylpropanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 1054199
N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 42762477
2-(4-benzylpiperidin-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259132
2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4018849
2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4266773
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663025
2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 3255178
N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690841
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide (CID 42690736) is 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide is O=C(NCc1cccnc1)c1nnc(N2CCC(Cc3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide?
The InChIKey is AGQWCMFEHUACAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c33-27(29-19-22-9-6-14-28-18-22)25-23-10-4-5-11-24(23)26(31-30-25)32-15-12-21(13-16-32)17-20-7-2-1-3-8-20/h1-11,14,18,21H,12-13,15-17,19H2,(H,29,33).
What are the key properties of 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide?
4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide is sourced from PubChem (CID 42690736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).