N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C24H29N5O2 — CID 86898044

IUPACN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCc2ccnc(N3CCCCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C24H29N5O2/c1-17(2)29-24(31)20-10-6-5-9-19(20)22(27-29)23(30)26-16-18-11-12-25-21(15-18)28-13-7-3-4-8-14-28/h5-6,9-12,15,17H,3-4,7-8,13-14,16H2,1-2H3,(H,26,30)
InChIKeyRTNAUEAYNQDBAO-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.68
Rot. Bonds5

About N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 86898044) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID86898044
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCc2ccnc(N3CCCCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C24H29N5O2/c1-17(2)29-24(31)20-10-6-5-9-19(20)22(27-29)23(30)26-16-18-11-12-25-21(15-18)28-13-7-3-4-8-14-28/h5-6,9-12,15,17H,3-4,7-8,13-14,16H2,1-2H3,(H,26,30)
InChIKeyRTNAUEAYNQDBAO-UHFFFAOYSA-N
XLogP3.68
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide with MolForge

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Related Compounds

4-oxo-3-propan-2-yl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 46651958
4-[4-(4-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 139008351
3-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]butanamide
CID 119841392
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86898093
2-methyl-3-(methylamino)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]propanamide;dihydrochloride
CID 119841377
4-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 55522332
2-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]benzamide;dihydrochloride
CID 119946399
2-amino-2-phenyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]acetamide
CID 119841340
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 87003335
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819
1-(2-methylsulfanylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 87003359

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 86898044) is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)NCc2ccnc(N3CCCCCC3)c2)c2ccccc2c1=O.
What is the InChIKey of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is RTNAUEAYNQDBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-17(2)29-24(31)20-10-6-5-9-19(20)22(27-29)23(30)26-16-18-11-12-25-21(15-18)28-13-7-3-4-8-14-28/h5-6,9-12,15,17H,3-4,7-8,13-14,16H2,1-2H3,(H,26,30).
What are the key properties of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 86898044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).