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

C31H33N5O2 — CID 90305584

IUPAC6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile
SMILESCCO[C@H]1CC1C(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4cnccc34)cc2C#N)C[C@H]1C1CC1
InChIInChI=1S/C31H33N5O2/c1-2-38-28-15-26(28)31(37)36-13-12-35(18-27(36)19-6-7-19)30-22(16-32)14-25(29(34-30)20-8-9-20)24-5-3-4-21-17-33-11-10-23(21)24/h3-5,10-11,14,17,19-20,26-28H,2,6-9,12-13,15,18H2,1H3/t26?,27-,28-/m0/s1
InChIKeyOZYFYSYEXMCCNK-UWDVWBIHSA-N
MW507.64 g/mol
LogP4.90
Rot. Bonds7

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

6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile (PubChem CID 90305584) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile
PubChem CID90305584
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile
SMILESCCO[C@H]1CC1C(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4cnccc34)cc2C#N)C[C@H]1C1CC1
InChIInChI=1S/C31H33N5O2/c1-2-38-28-15-26(28)31(37)36-13-12-35(18-27(36)19-6-7-19)30-22(16-32)14-25(29(34-30)20-8-9-20)24-5-3-4-21-17-33-11-10-23(21)24/h3-5,10-11,14,17,19-20,26-28H,2,6-9,12-13,15,18H2,1H3/t26?,27-,28-/m0/s1
InChIKeyOZYFYSYEXMCCNK-UWDVWBIHSA-N
XLogP4.90
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyclopropyl-2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3-methylpiperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile
CID 90301387
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71137186
5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288535
[5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate
CID 89288424
6-cyclopropyl-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119409
(Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride
CID 135292284
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119175
5-(2-aminopyrimidin-4-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 86728547
6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119399
2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 78013534
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-quinolin-5-ylpyridine-3-carbonitrile
CID 90301665
5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 90301662

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile (CID 90305584) is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile is CCO[C@H]1CC1C(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4cnccc34)cc2C#N)C[C@H]1C1CC1.
What is the InChIKey of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile?
The InChIKey is OZYFYSYEXMCCNK-UWDVWBIHSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-2-38-28-15-26(28)31(37)36-13-12-35(18-27(36)19-6-7-19)30-22(16-32)14-25(29(34-30)20-8-9-20)24-5-3-4-21-17-33-11-10-23(21)24/h3-5,10-11,14,17,19-20,26-28H,2,6-9,12-13,15,18H2,1H3/t26?,27-,28-/m0/s1.
What are the key properties of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile?
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile has a molecular weight of 507.64 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile is sourced from PubChem (CID 90305584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).