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

C26H36N4O3 — CID 71137194

IUPAC8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)[C@@H]1CN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)C1C[C@H]1CO
InChIInChI=1S/C26H36N4O3/c1-15(2)22-12-29(7-8-30(22)25(32)18-9-17(18)13-31)24-20(11-27)19-10-26(3,4)33-14-21(19)23(28-24)16-5-6-16/h15-18,22,31H,5-10,12-14H2,1-4H3/t17-,18?,22-/m0/s1
InChIKeyNBEMZEAEOMXEDQ-VGAYAIAPSA-N
MW452.60 g/mol
LogP2.98
Rot. Bonds5

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

8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 71137194) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID71137194
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)[C@@H]1CN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)C1C[C@H]1CO
InChIInChI=1S/C26H36N4O3/c1-15(2)22-12-29(7-8-30(22)25(32)18-9-17(18)13-31)24-20(11-27)19-10-26(3,4)33-14-21(19)23(28-24)16-5-6-16/h15-18,22,31H,5-10,12-14H2,1-4H3/t17-,18?,22-/m0/s1
InChIKeyNBEMZEAEOMXEDQ-VGAYAIAPSA-N
XLogP2.98
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 71137194) is 8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)[C@@H]1CN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)C1C[C@H]1CO.
What is the InChIKey of 8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is NBEMZEAEOMXEDQ-VGAYAIAPSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-15(2)22-12-29(7-8-30(22)25(32)18-9-17(18)13-31)24-20(11-27)19-10-26(3,4)33-14-21(19)23(28-24)16-5-6-16/h15-18,22,31H,5-10,12-14H2,1-4H3/t17-,18?,22-/m0/s1.
What are the key properties of 8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 452.60 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-[(3R)-4-[(2R)-2-(hydroxymethyl)cyclopropanecarbonyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 71137194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).