6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile

C27H27N7O2 — CID 135292171

IUPAC6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cnc2c(-c3cc(C#N)c(N4CCN(C(=O)CCN=O)C(C)C4)nc3C3CC3)cccc2n1
InChIInChI=1S/C27H27N7O2/c1-3-20-15-29-26-21(5-4-6-23(26)31-20)22-13-19(14-28)27(32-25(22)18-7-8-18)33-11-12-34(17(2)16-33)24(35)9-10-30-36/h3-6,13,15,17-18H,1,7-12,16H2,2H3
InChIKeyXMPWDQYVQHXTSW-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.28
Rot. Bonds7

About 6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile

6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 135292171) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID135292171
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cnc2c(-c3cc(C#N)c(N4CCN(C(=O)CCN=O)C(C)C4)nc3C3CC3)cccc2n1
InChIInChI=1S/C27H27N7O2/c1-3-20-15-29-26-21(5-4-6-23(26)31-20)22-13-19(14-28)27(32-25(22)18-7-8-18)33-11-12-34(17(2)16-33)24(35)9-10-30-36/h3-6,13,15,17-18H,1,7-12,16H2,2H3
InChIKeyXMPWDQYVQHXTSW-UHFFFAOYSA-N
XLogP4.28
TPSA115.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-cyclopropyl-5-(2-ethenylquinolin-4-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301464
1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300123
6-cyclopropyl-5-(2-ethenyl-1,8-naphthyridin-4-yl)-2-[(3R)-4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288217
6-cyclopropyl-5-(2-ethenyl-1,7-naphthyridin-4-yl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288182
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-quinolin-5-ylpyridine-3-carbonitrile
CID 90301665
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-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119409
6-cyclopropyl-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119175
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89300113
6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119399
6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292293

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 135292171) is 6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile is C=Cc1cnc2c(-c3cc(C#N)c(N4CCN(C(=O)CCN=O)C(C)C4)nc3C3CC3)cccc2n1.
What is the InChIKey of 6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is XMPWDQYVQHXTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-3-20-15-29-26-21(5-4-6-23(26)31-20)22-13-19(14-28)27(32-25(22)18-7-8-18)33-11-12-34(17(2)16-33)24(35)9-10-30-36/h3-6,13,15,17-18H,1,7-12,16H2,2H3.
What are the key properties of 6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile?
6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 481.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 135292171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).