7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide

C28H32N6O — CID 123305571

IUPAC7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide
SMILESCc1cncc(NC(=O)C2N=NC(C)c3ccc(-c4cncc(CN5CCCCCC5)c4)cc32)c1
InChIInChI=1S/C28H32N6O/c1-19-11-24(17-29-14-19)31-28(35)27-26-13-22(7-8-25(26)20(2)32-33-27)23-12-21(15-30-16-23)18-34-9-5-3-4-6-10-34/h7-8,11-17,20,27H,3-6,9-10,18H2,1-2H3,(H,31,35)
InChIKeyVWPRJMFEHKKUQV-UHFFFAOYSA-N
MW468.61 g/mol
LogP6.03
Rot. Bonds5

About 7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide

7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide (PubChem CID 123305571) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide.

Molecular Properties

Compound Name7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide
PubChem CID123305571
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide
SMILESCc1cncc(NC(=O)C2N=NC(C)c3ccc(-c4cncc(CN5CCCCCC5)c4)cc32)c1
InChIInChI=1S/C28H32N6O/c1-19-11-24(17-29-14-19)31-28(35)27-26-13-22(7-8-25(26)20(2)32-33-27)23-12-21(15-30-16-23)18-34-9-5-3-4-6-10-34/h7-8,11-17,20,27H,3-6,9-10,18H2,1-2H3,(H,31,35)
InChIKeyVWPRJMFEHKKUQV-UHFFFAOYSA-N
XLogP6.03
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide with MolForge

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Related Compounds

5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[(E)-prop-1-enyl]-1H-indazole-3-carboxamide
CID 166774184
N-(5-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802827
N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 138586383
ethane;N-(5-methyl-3-pyridinyl)cyclopropanecarboxamide
CID 144888872
N-(5-benzyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89444849
(3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide
CID 142333242
1-[(3-methylphenyl)methyl]-N-pyridin-3-ylpiperidine-4-carboxamide
CID 27234910
N-(3-benzylphenyl)-5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-1H-indazole-3-carboxamide;N-(3-benzylphenyl)-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-1H-indazole-3-carboxamide;N-(3-benzylphenyl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 159535559
5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide
CID 89458778
N-(3-acetamidophenyl)-2-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 166602168
N-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,7-naphthyridin-6-yl]cyclopropanecarboxamide
CID 138586870
N-[6-(azetidin-1-yl)-5-methyl-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89450868

Frequently Asked Questions

What is the IUPAC name of 7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide?
The IUPAC name of 7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide (CID 123305571) is 7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide.
What is the SMILES notation for 7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide?
The canonical SMILES for 7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide is Cc1cncc(NC(=O)C2N=NC(C)c3ccc(-c4cncc(CN5CCCCCC5)c4)cc32)c1.
What is the InChIKey of 7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide?
The InChIKey is VWPRJMFEHKKUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-19-11-24(17-29-14-19)31-28(35)27-26-13-22(7-8-25(26)20(2)32-33-27)23-12-21(15-30-16-23)18-34-9-5-3-4-6-10-34/h7-8,11-17,20,27H,3-6,9-10,18H2,1-2H3,(H,31,35).
What are the key properties of 7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide?
7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide has a molecular weight of 468.61 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(azepan-1-ylmethyl)-3-pyridinyl]-4-methyl-N-(5-methyl-3-pyridinyl)-1,4-dihydrophthalazine-1-carboxamide is sourced from PubChem (CID 123305571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).