N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

C23H27N5O2 — CID 55749931

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)NCc2ccc(N3CCCCCC3)nc2)c(=O)c2ccccc12
InChIInChI=1S/C23H27N5O2/c1-17-19-8-4-5-9-20(19)23(30)28(26-17)16-22(29)25-15-18-10-11-21(24-14-18)27-12-6-2-3-7-13-27/h4-5,8-11,14H,2-3,6-7,12-13,15-16H2,1H3,(H,25,29)
InChIKeyREQRZMPOXGKNJS-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.80
Rot. Bonds5

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (PubChem CID 55749931) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
PubChem CID55749931
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)NCc2ccc(N3CCCCCC3)nc2)c(=O)c2ccccc12
InChIInChI=1S/C23H27N5O2/c1-17-19-8-4-5-9-20(19)23(30)28(26-17)16-22(29)25-15-18-10-11-21(24-14-18)27-12-6-2-3-7-13-27/h4-5,8-11,14H,2-3,6-7,12-13,15-16H2,1H3,(H,25,29)
InChIKeyREQRZMPOXGKNJS-UHFFFAOYSA-N
XLogP2.80
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(azepan-1-yl)phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 38283424
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509155
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745254
N-cyclooctyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51179223
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38295923
4-oxo-3-phenyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]phthalazine-1-carboxamide
CID 46598657
2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 35375171
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29416489
2-(4-methyl-1-oxophthalazin-2-yl)-N-(pyridin-2-ylmethyl)acetamide;hydrochloride
CID 90485291
3,5-dimethyl-1-phenyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 55745317
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (CID 55749931) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is Cc1nn(CC(=O)NCc2ccc(N3CCCCCC3)nc2)c(=O)c2ccccc12.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The InChIKey is REQRZMPOXGKNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-17-19-8-4-5-9-20(19)23(30)28(26-17)16-22(29)25-15-18-10-11-21(24-14-18)27-12-6-2-3-7-13-27/h4-5,8-11,14H,2-3,6-7,12-13,15-16H2,1H3,(H,25,29).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide has a molecular weight of 405.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 55749931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).