6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile

C25H27N5O4 — CID 71119525

IUPAC6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc4oc(=O)[nH]c4c3)cc2C#N)CC1C
InChIInChI=1S/C25H27N5O4/c1-15-14-29(8-9-30(15)22(31)7-10-33-2)24-18(13-26)11-19(23(28-24)16-3-4-16)17-5-6-21-20(12-17)27-25(32)34-21/h5-6,11-12,15-16H,3-4,7-10,14H2,1-2H3,(H,27,32)
InChIKeyVAPDKXIWMGMMLD-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.01
Rot. Bonds6

About 6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile

6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile (PubChem CID 71119525) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile
PubChem CID71119525
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc4oc(=O)[nH]c4c3)cc2C#N)CC1C
InChIInChI=1S/C25H27N5O4/c1-15-14-29(8-9-30(15)22(31)7-10-33-2)24-18(13-26)11-19(23(28-24)16-3-4-16)17-5-6-21-20(12-17)27-25(32)34-21/h5-6,11-12,15-16H,3-4,7-10,14H2,1-2H3,(H,27,32)
InChIKeyVAPDKXIWMGMMLD-UHFFFAOYSA-N
XLogP3.01
TPSA115.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558
N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 90301565
6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-methylpyrazol-3-yl)pyridine-3-carbonitrile
CID 71119233
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520
5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288553
5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301745
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-[3-(5-methylidene-2H-pyrrol-1-yl)phenyl]pyridine-3-carbonitrile
CID 135292159
6-cyclopropyl-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89304730
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-quinolin-5-ylpyridine-3-carbonitrile
CID 90301665
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile (CID 71119525) is 6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc4oc(=O)[nH]c4c3)cc2C#N)CC1C.
What is the InChIKey of 6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile?
The InChIKey is VAPDKXIWMGMMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-15-14-29(8-9-30(15)22(31)7-10-33-2)24-18(13-26)11-19(23(28-24)16-3-4-16)17-5-6-21-20(12-17)27-25(32)34-21/h5-6,11-12,15-16H,3-4,7-10,14H2,1-2H3,(H,27,32).
What are the key properties of 6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile?
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile has a molecular weight of 461.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 71119525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).