2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C26H34N4O4 — CID 71119012

IUPAC2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)C1CN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)C1CC1C(=O)O
InChIInChI=1S/C26H34N4O4/c1-14(2)21-12-29(7-8-30(21)24(31)16-9-17(16)25(32)33)23-19(11-27)18-10-26(3,4)34-13-20(18)22(28-23)15-5-6-15/h14-17,21H,5-10,12-13H2,1-4H3,(H,32,33)
InChIKeyQGTUNDUJTSLRKY-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.08
Rot. Bonds5

About 2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid

2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 71119012) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID71119012
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)C1CN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)C1CC1C(=O)O
InChIInChI=1S/C26H34N4O4/c1-14(2)21-12-29(7-8-30(21)24(31)16-9-17(16)25(32)33)23-19(11-27)18-10-26(3,4)34-13-20(18)22(28-23)15-5-6-15/h14-17,21H,5-10,12-13H2,1-4H3,(H,32,33)
InChIKeyQGTUNDUJTSLRKY-UHFFFAOYSA-N
XLogP3.08
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 71119012) is 2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid is CC(C)C1CN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is QGTUNDUJTSLRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-14(2)21-12-29(7-8-30(21)24(31)16-9-17(16)25(32)33)23-19(11-27)18-10-26(3,4)34-13-20(18)22(28-23)15-5-6-15/h14-17,21H,5-10,12-13H2,1-4H3,(H,32,33).
What are the key properties of 2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 466.58 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71119012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).