3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide

C23H30N4O3 — CID 86945172

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
SMILESCN1CCN(c2cc(CNC(=O)CCc3ccc4c(c3)OCCCO4)ccn2)CC1
InChIInChI=1S/C23H30N4O3/c1-26-9-11-27(12-10-26)22-16-19(7-8-24-22)17-25-23(28)6-4-18-3-5-20-21(15-18)30-14-2-13-29-20/h3,5,7-8,15-16H,2,4,6,9-14,17H2,1H3,(H,25,28)
InChIKeyFZBKUBYABVMCMQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.24
Rot. Bonds6

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide (PubChem CID 86945172) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
PubChem CID86945172
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
SMILESCN1CCN(c2cc(CNC(=O)CCc3ccc4c(c3)OCCCO4)ccn2)CC1
InChIInChI=1S/C23H30N4O3/c1-26-9-11-27(12-10-26)22-16-19(7-8-24-22)17-25-23(28)6-4-18-3-5-20-21(15-18)30-14-2-13-29-20/h3,5,7-8,15-16H,2,4,6,9-14,17H2,1H3,(H,25,28)
InChIKeyFZBKUBYABVMCMQ-UHFFFAOYSA-N
XLogP2.24
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide with MolForge

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Related Compounds

3-(3-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 55742598
4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 55820094
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]butanamide
CID 32585359
N-ethyl-3-(2-pyrrolidin-1-yl-4-pyridinyl)propanamide
CID 83273482
N-[2-(dimethylamino)ethyl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propanamide
CID 53185944
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119901458
3-(1,3-benzodioxol-5-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 17489922
5-bromo-N-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 55912132
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-(2-phenylethoxy)butanamide
CID 55911750
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide;trihydrochloride
CID 119901457
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyrazol-1-ylacetamide
CID 53499617

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide (CID 86945172) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide is CN1CCN(c2cc(CNC(=O)CCc3ccc4c(c3)OCCCO4)ccn2)CC1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide?
The InChIKey is FZBKUBYABVMCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-26-9-11-27(12-10-26)22-16-19(7-8-24-22)17-25-23(28)6-4-18-3-5-20-21(15-18)30-14-2-13-29-20/h3,5,7-8,15-16H,2,4,6,9-14,17H2,1H3,(H,25,28).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide has a molecular weight of 410.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide is sourced from PubChem (CID 86945172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).