6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile

C27H29N5O2 — CID 71119409

IUPAC6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
SMILESCc1cc2c(-c3cc(C#N)c(N4CCN(C(=O)CCO)C(C)C4)nc3C3CC3)cccc2cn1
InChIInChI=1S/C27H29N5O2/c1-17-12-23-20(15-29-17)4-3-5-22(23)24-13-21(14-28)27(30-26(24)19-6-7-19)31-9-10-32(18(2)16-31)25(34)8-11-33/h3-5,12-13,15,18-19,33H,6-11,16H2,1-2H3
InChIKeyZPCCXOUPSDILRU-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.77
Rot. Bonds5

About 6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile

6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile (PubChem CID 71119409) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
PubChem CID71119409
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
SMILESCc1cc2c(-c3cc(C#N)c(N4CCN(C(=O)CCO)C(C)C4)nc3C3CC3)cccc2cn1
InChIInChI=1S/C27H29N5O2/c1-17-12-23-20(15-29-17)4-3-5-22(23)24-13-21(14-28)27(30-26(24)19-6-7-19)31-9-10-32(18(2)16-31)25(34)8-11-33/h3-5,12-13,15,18-19,33H,6-11,16H2,1-2H3
InChIKeyZPCCXOUPSDILRU-UHFFFAOYSA-N
XLogP3.77
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119175
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71137186
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-quinolin-5-ylpyridine-3-carbonitrile
CID 90301665
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
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-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520
6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile
CID 90301387
4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558
6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165
6-cyclopropyl-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 135292171
N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 90301565

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile (CID 71119409) is 6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile is Cc1cc2c(-c3cc(C#N)c(N4CCN(C(=O)CCO)C(C)C4)nc3C3CC3)cccc2cn1.
What is the InChIKey of 6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile?
The InChIKey is ZPCCXOUPSDILRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-17-12-23-20(15-29-17)4-3-5-22(23)24-13-21(14-28)27(30-26(24)19-6-7-19)31-9-10-32(18(2)16-31)25(34)8-11-33/h3-5,12-13,15,18-19,33H,6-11,16H2,1-2H3.
What are the key properties of 6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile?
6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile has a molecular weight of 455.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 71119409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).