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

C35H43ClN4O6 — CID 57395268

IUPAC(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCCOCc3ccccc3OC)cc2)C2CC2)c(Cl)cn1
InChIInChI=1S/C35H43ClN4O6/c1-43-16-5-8-27-19-26(31(36)20-38-27)23-39(28-10-11-28)35(42)32-21-37-22-34(41)40(32)29-12-14-30(15-13-29)46-18-6-17-45-24-25-7-3-4-9-33(25)44-2/h3-4,7,9,12-15,19-20,28,32,37H,5-6,8,10-11,16-18,21-24H2,1-2H3/t32-/m1/s1
InChIKeyOXOMGZOAZUJESO-JGCGQSQUSA-N
MW651.20 g/mol
LogP4.80
Rot. Bonds17

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

(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide (PubChem CID 57395268) has the molecular formula C35H43ClN4O6 and a molecular weight of 651.20 g/mol. Its IUPAC name is (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide
PubChem CID57395268
Molecular FormulaC35H43ClN4O6
Molecular Weight651.20 g/mol
Exact Mass650.29
IUPAC Name(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCCOCc3ccccc3OC)cc2)C2CC2)c(Cl)cn1
InChIInChI=1S/C35H43ClN4O6/c1-43-16-5-8-27-19-26(31(36)20-38-27)23-39(28-10-11-28)35(42)32-21-37-22-34(41)40(32)29-12-14-30(15-13-29)46-18-6-17-45-24-25-7-3-4-9-33(25)44-2/h3-4,7,9,12-15,19-20,28,32,37H,5-6,8,10-11,16-18,21-24H2,1-2H3/t32-/m1/s1
InChIKeyOXOMGZOAZUJESO-JGCGQSQUSA-N
XLogP4.80
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.20
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-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]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide (CID 57395268) is (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCCOCc3ccccc3OC)cc2)C2CC2)c(Cl)cn1.
What is the InChIKey of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide?
The InChIKey is OXOMGZOAZUJESO-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H43ClN4O6/c1-43-16-5-8-27-19-26(31(36)20-38-27)23-39(28-10-11-28)35(42)32-21-37-22-34(41)40(32)29-12-14-30(15-13-29)46-18-6-17-45-24-25-7-3-4-9-33(25)44-2/h3-4,7,9,12-15,19-20,28,32,37H,5-6,8,10-11,16-18,21-24H2,1-2H3/t32-/m1/s1.
What are the key properties of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide?
(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 651.20 g/mol, XLogP of 4.80, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57395268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).