N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide

C23H32N6O — CID 78889575

IUPACN-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
SMILESCN1CCN(c2cc(CNC(=O)N3CCCCCC3c3ccncc3)ccn2)CC1
InChIInChI=1S/C23H32N6O/c1-27-13-15-28(16-14-27)22-17-19(6-11-25-22)18-26-23(30)29-12-4-2-3-5-21(29)20-7-9-24-10-8-20/h6-11,17,21H,2-5,12-16,18H2,1H3,(H,26,30)
InChIKeyDQWSZVMWTXOXEN-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.06
Rot. Bonds4

About N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide

N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide (PubChem CID 78889575) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
PubChem CID78889575
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC NameN-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
SMILESCN1CCN(c2cc(CNC(=O)N3CCCCCC3c3ccncc3)ccn2)CC1
InChIInChI=1S/C23H32N6O/c1-27-13-15-28(16-14-27)22-17-19(6-11-25-22)18-26-23(30)29-12-4-2-3-5-21(29)20-7-9-24-10-8-20/h6-11,17,21H,2-5,12-16,18H2,1H3,(H,26,30)
InChIKeyDQWSZVMWTXOXEN-UHFFFAOYSA-N
XLogP3.06
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide with MolForge

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Related Compounds

4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
(2S)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 94889865
N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87000351
2-(hydroxymethyl)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboxamide
CID 111427840
N-[(6-methoxy-3-pyridinyl)methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003003
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55742798
2-(1-methylpyrrol-2-yl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]pyrrolidine-1-carboxamide
CID 55794667
N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 112837758
4-N,4-N-dimethyl-1-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1,4-dicarboxamide
CID 87003345
(3R)-1-methyl-5-oxo-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 97311922
4-(4-methylbenzoyl)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboxamide
CID 55913038

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide?
The IUPAC name of N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide (CID 78889575) is N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide.
What is the SMILES notation for N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide?
The canonical SMILES for N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide is CN1CCN(c2cc(CNC(=O)N3CCCCCC3c3ccncc3)ccn2)CC1.
What is the InChIKey of N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide?
The InChIKey is DQWSZVMWTXOXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-27-13-15-28(16-14-27)22-17-19(6-11-25-22)18-26-23(30)29-12-4-2-3-5-21(29)20-7-9-24-10-8-20/h6-11,17,21H,2-5,12-16,18H2,1H3,(H,26,30).
What are the key properties of N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide?
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide is sourced from PubChem (CID 78889575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).