[amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium

C22H37N6O3+ — CID 162375996

IUPAC[amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium
SMILESCN1CCN(c2cc(OC3CCCN(C(=O)OC(C)(C)C)CC3)cc(C(N)=[NH2+])n2)CC1
InChIInChI=1S/C22H36N6O3/c1-22(2,3)31-21(29)28-8-5-6-16(7-9-28)30-17-14-18(20(23)24)25-19(15-17)27-12-10-26(4)11-13-27/h14-16H,5-13H2,1-4H3,(H3,23,24)/p+1
InChIKeyJVGDCKCSGNYIFO-UHFFFAOYSA-O
MW433.58 g/mol
LogP0.47
Rot. Bonds4

About [amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium

[amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium (PubChem CID 162375996) has the molecular formula C22H37N6O3+ and a molecular weight of 433.58 g/mol. Its IUPAC name is [amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium
PubChem CID162375996
Molecular FormulaC22H37N6O3+
Molecular Weight433.58 g/mol
Exact Mass433.29
IUPAC Name[amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium
SMILESCN1CCN(c2cc(OC3CCCN(C(=O)OC(C)(C)C)CC3)cc(C(N)=[NH2+])n2)CC1
InChIInChI=1S/C22H36N6O3/c1-22(2,3)31-21(29)28-8-5-6-16(7-9-28)30-17-14-18(20(23)24)25-19(15-17)27-12-10-26(4)11-13-27/h14-16H,5-13H2,1-4H3,(H3,23,24)/p+1
InChIKeyJVGDCKCSGNYIFO-UHFFFAOYSA-O
XLogP0.47
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 162375837
tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate
CID 162376071
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 162375662
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
CID 165111874
tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate
CID 177329241
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
tert-butyl 4-[5-(piperidine-1-carbonyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 23115989
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 3-(3-amino-5-fluorophenoxy)piperidine-1-carboxylate
CID 57433448
tert-butyl 3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 146284888

Frequently Asked Questions

What is the IUPAC name of [amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium?
The IUPAC name of [amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium (CID 162375996) is [amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium.
What is the SMILES notation for [amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium?
The canonical SMILES for [amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium is CN1CCN(c2cc(OC3CCCN(C(=O)OC(C)(C)C)CC3)cc(C(N)=[NH2+])n2)CC1.
What is the InChIKey of [amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium?
The InChIKey is JVGDCKCSGNYIFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H36N6O3/c1-22(2,3)31-21(29)28-8-5-6-16(7-9-28)30-17-14-18(20(23)24)25-19(15-17)27-12-10-26(4)11-13-27/h14-16H,5-13H2,1-4H3,(H3,23,24)/p+1.
What are the key properties of [amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium?
[amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium has a molecular weight of 433.58 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium is sourced from PubChem (CID 162375996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).