[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium

C36H44N7O5+ — CID 145290094

IUPAC[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium
SMILES[H]/N=C(\OC1CCN(C(=O)OC(C)(C)C)CC1)c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1[NH2+]c1ccccc1
InChIInChI=1S/C36H43N7O5/c1-5-46-34(44)29-21-28(25-11-12-30(39-23-25)42-17-13-24(22-37)14-18-42)31(33(41-29)40-26-9-7-6-8-10-26)32(38)47-27-15-19-43(20-16-27)35(45)48-36(2,3)4/h6-12,21,23-24,27,38H,5,13-20H2,1-4H3,(H,40,41)/p+1/b38-32-
InChIKeyULZUWBOMCRBGGN-IFZQRFIDSA-O
MW654.79 g/mol
LogP5.33
Rot. Bonds8

About [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium

[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium (PubChem CID 145290094) has the molecular formula C36H44N7O5+ and a molecular weight of 654.79 g/mol. Its IUPAC name is [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium.

Molecular Properties

Compound Name[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium
PubChem CID145290094
Molecular FormulaC36H44N7O5+
Molecular Weight654.79 g/mol
Exact Mass654.34
IUPAC Name[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium
SMILES[H]/N=C(\OC1CCN(C(=O)OC(C)(C)C)CC1)c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1[NH2+]c1ccccc1
InChIInChI=1S/C36H43N7O5/c1-5-46-34(44)29-21-28(25-11-12-30(39-23-25)42-17-13-24(22-37)14-18-42)31(33(41-29)40-26-9-7-6-8-10-26)32(38)47-27-15-19-43(20-16-27)35(45)48-36(2,3)4/h6-12,21,23-24,27,38H,5,13-20H2,1-4H3,(H,40,41)/p+1/b38-32-
InChIKeyULZUWBOMCRBGGN-IFZQRFIDSA-O
XLogP5.33
TPSA158.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium?
The IUPAC name of [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium (CID 145290094) is [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium.
What is the SMILES notation for [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium?
The canonical SMILES for [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium is [H]/N=C(\OC1CCN(C(=O)OC(C)(C)C)CC1)c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1[NH2+]c1ccccc1.
What is the InChIKey of [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium?
The InChIKey is ULZUWBOMCRBGGN-IFZQRFIDSA-O. The full InChI is InChI=1S/C36H43N7O5/c1-5-46-34(44)29-21-28(25-11-12-30(39-23-25)42-17-13-24(22-37)14-18-42)31(33(41-29)40-26-9-7-6-8-10-26)32(38)47-27-15-19-43(20-16-27)35(45)48-36(2,3)4/h6-12,21,23-24,27,38H,5,13-20H2,1-4H3,(H,40,41)/p+1/b38-32-.
What are the key properties of [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium?
[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium has a molecular weight of 654.79 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium is sourced from PubChem (CID 145290094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).