6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile

C29H31N5O2 — CID 90301387

IUPAC6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile
SMILESCCO[C@@H]1C[C@@H]1C(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4cnccc34)cc2C#N)CC1C
InChIInChI=1S/C29H31N5O2/c1-3-36-26-14-25(26)29(35)34-12-11-33(17-18(34)2)28-21(15-30)13-24(27(32-28)19-7-8-19)23-6-4-5-20-16-31-10-9-22(20)23/h4-6,9-10,13,16,18-19,25-26H,3,7-8,11-12,14,17H2,1-2H3/t18?,25-,26+/m0/s1
InChIKeyGXNKDQPJONKPJL-XINCGQIGSA-N
MW481.60 g/mol
LogP4.51
Rot. Bonds6

About 6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile

6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile (PubChem CID 90301387) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile
PubChem CID90301387
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile
SMILESCCO[C@@H]1C[C@@H]1C(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4cnccc34)cc2C#N)CC1C
InChIInChI=1S/C29H31N5O2/c1-3-36-26-14-25(26)29(35)34-12-11-33(17-18(34)2)28-21(15-30)13-24(27(32-28)19-7-8-19)23-6-4-5-20-16-31-10-9-22(20)23/h4-6,9-10,13,16,18-19,25-26H,3,7-8,11-12,14,17H2,1-2H3/t18?,25-,26+/m0/s1
InChIKeyGXNKDQPJONKPJL-XINCGQIGSA-N
XLogP4.51
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile
CID 90305584
6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119409
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119175
6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119399
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-quinolin-5-ylpyridine-3-carbonitrile
CID 90301665
6-cyclopropyl-5-isoquinolin-5-yl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 90301779
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-5-(2-ethenylquinoxalin-5-yl)-2-[3-methyl-4-(3-nitrosopropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 135292171
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076
6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89300113
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-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile (CID 90301387) is 6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile is CCO[C@@H]1C[C@@H]1C(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4cnccc34)cc2C#N)CC1C.
What is the InChIKey of 6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile?
The InChIKey is GXNKDQPJONKPJL-XINCGQIGSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-3-36-26-14-25(26)29(35)34-12-11-33(17-18(34)2)28-21(15-30)13-24(27(32-28)19-7-8-19)23-6-4-5-20-16-31-10-9-22(20)23/h4-6,9-10,13,16,18-19,25-26H,3,7-8,11-12,14,17H2,1-2H3/t18?,25-,26+/m0/s1.
What are the key properties of 6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile?
6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile has a molecular weight of 481.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile is sourced from PubChem (CID 90301387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).