propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride

C34H46Cl2N4O4 — CID 67323087

IUPACpropan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1ccccc1C(=O)OC(C)C.Cl.Cl
InChIInChI=1S/C34H44N4O4.2ClH/c1-6-36(24-29-10-7-8-11-30(29)33(39)41-25(2)3)22-27-13-15-28(16-14-27)23-37-18-20-38(21-19-37)32-31(12-9-17-35-32)34(40)42-26(4)5;;/h7-17,25-26H,6,18-24H2,1-5H3;2*1H
InChIKeySQXJWMWCQBPWMV-UHFFFAOYSA-N
MW645.67 g/mol
LogP6.40
Rot. Bonds12

About propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride

propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride (PubChem CID 67323087) has the molecular formula C34H46Cl2N4O4 and a molecular weight of 645.67 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride
PubChem CID67323087
Molecular FormulaC34H46Cl2N4O4
Molecular Weight645.67 g/mol
Exact Mass644.29
IUPAC Namepropan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1ccccc1C(=O)OC(C)C.Cl.Cl
InChIInChI=1S/C34H44N4O4.2ClH/c1-6-36(24-29-10-7-8-11-30(29)33(39)41-25(2)3)22-27-13-15-28(16-14-27)23-37-18-20-38(21-19-37)32-31(12-9-17-35-32)34(40)42-26(4)5;;/h7-17,25-26H,6,18-24H2,1-5H3;2*1H
InChIKeySQXJWMWCQBPWMV-UHFFFAOYSA-N
XLogP6.40
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.67
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride?
The IUPAC name of propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride (CID 67323087) is propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride?
The canonical SMILES for propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride is CCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1ccccc1C(=O)OC(C)C.Cl.Cl.
What is the InChIKey of propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride?
The InChIKey is SQXJWMWCQBPWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O4.2ClH/c1-6-36(24-29-10-7-8-11-30(29)33(39)41-25(2)3)22-27-13-15-28(16-14-27)23-37-18-20-38(21-19-37)32-31(12-9-17-35-32)34(40)42-26(4)5;;/h7-17,25-26H,6,18-24H2,1-5H3;2*1H.
What are the key properties of propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride?
propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride has a molecular weight of 645.67 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride is sourced from PubChem (CID 67323087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).