(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide

C33H38Cl2N4O4 — CID 57398588

IUPAC(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3cccc(Cl)c3)cc2)C2CC2)c(Cl)cn1
InChIInChI=1S/C33H38Cl2N4O4/c1-42-15-4-7-26-17-24(30(35)19-37-26)22-38(27-13-14-27)33(41)31-20-36-21-32(40)39(31)28-11-9-23(10-12-28)5-3-16-43-29-8-2-6-25(34)18-29/h2,6,8-12,17-19,27,31,36H,3-5,7,13-16,20-22H2,1H3/t31-/m1/s1
InChIKeyFPJZVPJPDWMQHM-WJOKGBTCSA-N
MW625.60 g/mol
LogP5.47
Rot. Bonds14

About (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide

(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide (PubChem CID 57398588) has the molecular formula C33H38Cl2N4O4 and a molecular weight of 625.60 g/mol. Its IUPAC name is (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide
PubChem CID57398588
Molecular FormulaC33H38Cl2N4O4
Molecular Weight625.60 g/mol
Exact Mass624.23
IUPAC Name(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3cccc(Cl)c3)cc2)C2CC2)c(Cl)cn1
InChIInChI=1S/C33H38Cl2N4O4/c1-42-15-4-7-26-17-24(30(35)19-37-26)22-38(27-13-14-27)33(41)31-20-36-21-32(40)39(31)28-11-9-23(10-12-28)5-3-16-43-29-8-2-6-25(34)18-29/h2,6,8-12,17-19,27,31,36H,3-5,7,13-16,20-22H2,1H3/t31-/m1/s1
InChIKeyFPJZVPJPDWMQHM-WJOKGBTCSA-N
XLogP5.47
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide (CID 57398588) is (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3cccc(Cl)c3)cc2)C2CC2)c(Cl)cn1.
What is the InChIKey of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?
The InChIKey is FPJZVPJPDWMQHM-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H38Cl2N4O4/c1-42-15-4-7-26-17-24(30(35)19-37-26)22-38(27-13-14-27)33(41)31-20-36-21-32(40)39(31)28-11-9-23(10-12-28)5-3-16-43-29-8-2-6-25(34)18-29/h2,6,8-12,17-19,27,31,36H,3-5,7,13-16,20-22H2,1H3/t31-/m1/s1.
What are the key properties of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?
(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide has a molecular weight of 625.60 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57398588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).