propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C44H57N7O4 — CID 67322677

IUPACpropan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C44H57N7O4/c1-6-47(29-35-11-15-37(16-12-35)31-48-21-25-50(26-22-48)41-39(9-7-19-45-41)43(52)54-33(2)3)30-36-13-17-38(18-14-36)32-49-23-27-51(28-24-49)42-40(10-8-20-46-42)44(53)55-34(4)5/h7-20,33-34H,6,21-32H2,1-5H3
InChIKeyBUZYNXWTUPOONG-UHFFFAOYSA-N
MW747.99 g/mol
LogP6.27
Rot. Bonds15

About propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322677) has the molecular formula C44H57N7O4 and a molecular weight of 747.99 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322677
Molecular FormulaC44H57N7O4
Molecular Weight747.99 g/mol
Exact Mass747.45
IUPAC Namepropan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C44H57N7O4/c1-6-47(29-35-11-15-37(16-12-35)31-48-21-25-50(26-22-48)41-39(9-7-19-45-41)43(52)54-33(2)3)30-36-13-17-38(18-14-36)32-49-23-27-51(28-24-49)42-40(10-8-20-46-42)44(53)55-34(4)5/h7-20,33-34H,6,21-32H2,1-5H3
InChIKeyBUZYNXWTUPOONG-UHFFFAOYSA-N
XLogP6.27
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.99
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322677) is propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is BUZYNXWTUPOONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N7O4/c1-6-47(29-35-11-15-37(16-12-35)31-48-21-25-50(26-22-48)41-39(9-7-19-45-41)43(52)54-33(2)3)30-36-13-17-38(18-14-36)32-49-23-27-51(28-24-49)42-40(10-8-20-46-42)44(53)55-34(4)5/h7-20,33-34H,6,21-32H2,1-5H3.
What are the key properties of propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 747.99 g/mol, XLogP of 6.27, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).