6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C25H36N4O2 — CID 71136884

IUPAC6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCC(=O)N1CCN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)C[C@H]1C(C)C
InChIInChI=1S/C25H36N4O2/c1-6-7-22(30)29-11-10-28(14-21(29)16(2)3)24-19(13-26)18-12-25(4,5)31-15-20(18)23(27-24)17-8-9-17/h16-17,21H,6-12,14-15H2,1-5H3/t21-/m0/s1
InChIKeyMNMYUUKZIYHHCN-NRFANRHFSA-N
MW424.59 g/mol
LogP4.16
Rot. Bonds5

About 6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 71136884) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID71136884
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCC(=O)N1CCN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)C[C@H]1C(C)C
InChIInChI=1S/C25H36N4O2/c1-6-7-22(30)29-11-10-28(14-21(29)16(2)3)24-19(13-26)18-12-25(4,5)31-15-20(18)23(27-24)17-8-9-17/h16-17,21H,6-12,14-15H2,1-5H3/t21-/m0/s1
InChIKeyMNMYUUKZIYHHCN-NRFANRHFSA-N
XLogP4.16
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 71136884) is 6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CCCC(=O)N1CCN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)C[C@H]1C(C)C.
What is the InChIKey of 6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is MNMYUUKZIYHHCN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-6-7-22(30)29-11-10-28(14-21(29)16(2)3)24-19(13-26)18-12-25(4,5)31-15-20(18)23(27-24)17-8-9-17/h16-17,21H,6-12,14-15H2,1-5H3/t21-/m0/s1.
What are the key properties of 6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 424.59 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-butanoyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 71136884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).