4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide

C60H74N16O4 — CID 123641842

IUPAC4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(NC(N)=Nc2ncccc2N2CCC(O)(c3ccncc3)CC2)cc1)C1CCN(CCN2CCC(N(C)C(=O)c3ccc(NC(N)=Nc4ncccc4N4CCC(O)(c5cccnc5)CC4)cc3)CC2)CC1
InChIInChI=1S/C60H74N16O4/c1-71(55(77)43-9-13-47(14-10-43)67-57(61)69-53-51(7-4-28-65-53)75-36-23-59(79,24-37-75)45-17-30-63-31-18-45)49-19-32-73(33-20-49)40-41-74-34-21-50(22-35-74)72(2)56(78)44-11-15-48(16-12-44)68-58(62)70-54-52(8-5-29-66-54)76-38-25-60(80,26-39-76)46-6-3-27-64-42-46/h3-18,27-31,42,49-50,79-80H,19-26,32-41H2,1-2H3,(H3,61,65,67,69)(H3,62,66,68,70)
InChIKeyWDAJPCYVXAHNNO-UHFFFAOYSA-N
MW1083.36 g/mol
LogP6.13
Rot. Bonds15

About 4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide

4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide (PubChem CID 123641842) has the molecular formula C60H74N16O4 and a molecular weight of 1083.36 g/mol. Its IUPAC name is 4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide
PubChem CID123641842
Molecular FormulaC60H74N16O4
Molecular Weight1083.36 g/mol
Exact Mass1082.61
IUPAC Name4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(NC(N)=Nc2ncccc2N2CCC(O)(c3ccncc3)CC2)cc1)C1CCN(CCN2CCC(N(C)C(=O)c3ccc(NC(N)=Nc4ncccc4N4CCC(O)(c5cccnc5)CC4)cc3)CC2)CC1
InChIInChI=1S/C60H74N16O4/c1-71(55(77)43-9-13-47(14-10-43)67-57(61)69-53-51(7-4-28-65-53)75-36-23-59(79,24-37-75)45-17-30-63-31-18-45)49-19-32-73(33-20-49)40-41-74-34-21-50(22-35-74)72(2)56(78)44-11-15-48(16-12-44)68-58(62)70-54-52(8-5-29-66-54)76-38-25-60(80,26-39-76)46-6-3-27-64-42-46/h3-18,27-31,42,49-50,79-80H,19-26,32-41H2,1-2H3,(H3,61,65,67,69)(H3,62,66,68,70)
InChIKeyWDAJPCYVXAHNNO-UHFFFAOYSA-N
XLogP6.13
TPSA246.42 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.36
LogP ≤ 56.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide?
The IUPAC name of 4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide (CID 123641842) is 4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide?
The canonical SMILES for 4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide is CN(C(=O)c1ccc(NC(N)=Nc2ncccc2N2CCC(O)(c3ccncc3)CC2)cc1)C1CCN(CCN2CCC(N(C)C(=O)c3ccc(NC(N)=Nc4ncccc4N4CCC(O)(c5cccnc5)CC4)cc3)CC2)CC1.
What is the InChIKey of 4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide?
The InChIKey is WDAJPCYVXAHNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74N16O4/c1-71(55(77)43-9-13-47(14-10-43)67-57(61)69-53-51(7-4-28-65-53)75-36-23-59(79,24-37-75)45-17-30-63-31-18-45)49-19-32-73(33-20-49)40-41-74-34-21-50(22-35-74)72(2)56(78)44-11-15-48(16-12-44)68-58(62)70-54-52(8-5-29-66-54)76-38-25-60(80,26-39-76)46-6-3-27-64-42-46/h3-18,27-31,42,49-50,79-80H,19-26,32-41H2,1-2H3,(H3,61,65,67,69)(H3,62,66,68,70).
What are the key properties of 4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide?
4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide has a molecular weight of 1083.36 g/mol, XLogP of 6.13, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide is sourced from PubChem (CID 123641842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).