6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C26H32N4O3 — CID 71119520

IUPAC6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc(CCO)c3)cc2C#N)C[C@H]1C
InChIInChI=1S/C26H32N4O3/c1-18-17-29(10-11-30(18)24(32)9-13-33-2)26-22(16-27)15-23(25(28-26)20-6-7-20)21-5-3-4-19(14-21)8-12-31/h3-5,14-15,18,20,31H,6-13,17H2,1-2H3/t18-/m1/s1
InChIKeyMMVMRQRAXDQBKV-GOSISDBHSA-N
MW448.57 g/mol
LogP3.11
Rot. Bonds8

About 6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 71119520) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID71119520
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc(CCO)c3)cc2C#N)C[C@H]1C
InChIInChI=1S/C26H32N4O3/c1-18-17-29(10-11-30(18)24(32)9-13-33-2)26-22(16-27)15-23(25(28-26)20-6-7-20)21-5-3-4-19(14-21)8-12-31/h3-5,14-15,18,20,31H,6-13,17H2,1-2H3/t18-/m1/s1
InChIKeyMMVMRQRAXDQBKV-GOSISDBHSA-N
XLogP3.11
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 71119520) is 6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc(CCO)c3)cc2C#N)C[C@H]1C.
What is the InChIKey of 6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is MMVMRQRAXDQBKV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-18-17-29(10-11-30(18)24(32)9-13-33-2)26-22(16-27)15-23(25(28-26)20-6-7-20)21-5-3-4-19(14-21)8-12-31/h3-5,14-15,18,20,31H,6-13,17H2,1-2H3/t18-/m1/s1.
What are the key properties of 6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 448.57 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71119520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).