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

C28H31N5O3 — CID 71119399

IUPAC6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4c(OC)nccc34)cc2C#N)C[C@H]1C
InChIInChI=1S/C28H31N5O3/c1-18-17-32(12-13-33(18)25(34)10-14-35-2)27-20(16-29)15-24(26(31-27)19-7-8-19)21-5-4-6-23-22(21)9-11-30-28(23)36-3/h4-6,9,11,15,18-19H,7-8,10,12-14,17H2,1-3H3/t18-/m1/s1
InChIKeyUQCWHKYWCLNRRD-GOSISDBHSA-N
MW485.59 g/mol
LogP4.13
Rot. Bonds7

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

6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 71119399) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID71119399
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4c(OC)nccc34)cc2C#N)C[C@H]1C
InChIInChI=1S/C28H31N5O3/c1-18-17-32(12-13-33(18)25(34)10-14-35-2)27-20(16-29)15-24(26(31-27)19-7-8-19)21-5-4-6-23-22(21)9-11-30-28(23)36-3/h4-6,9,11,15,18-19H,7-8,10,12-14,17H2,1-3H3/t18-/m1/s1
InChIKeyUQCWHKYWCLNRRD-GOSISDBHSA-N
XLogP4.13
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-quinolin-5-ylpyridine-3-carbonitrile
CID 90301665
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119175
6-cyclopropyl-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
6-cyclopropyl-5-(2-ethenylquinolin-4-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301464
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-methylpyrazol-3-yl)pyridine-3-carbonitrile
CID 71119233
5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288229
6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165
4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558
6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119409
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520
6-cyclopropyl-5-(2-ethenyl-1,7-naphthyridin-4-yl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288182
5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301745

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 71119399) is 6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4c(OC)nccc34)cc2C#N)C[C@H]1C.
What is the InChIKey of 6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UQCWHKYWCLNRRD-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18-17-32(12-13-33(18)25(34)10-14-35-2)27-20(16-29)15-24(26(31-27)19-7-8-19)21-5-4-6-23-22(21)9-11-30-28(23)36-3/h4-6,9,11,15,18-19H,7-8,10,12-14,17H2,1-3H3/t18-/m1/s1.
What are the key properties of 6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 485.59 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71119399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).