4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide

C25H31N5O2 — CID 4688900

IUPAC4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide
SMILESCC(C)c1nc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C25H31N5O2/c1-17(2)22-21-16-32-25(3,4)14-19(21)20(15-26)23(28-22)29-10-12-30(13-11-29)24(31)27-18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3,(H,27,31)
InChIKeyFLRXQOMZWCPUJQ-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.28
Rot. Bonds3

About 4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide

4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide (PubChem CID 4688900) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide
PubChem CID4688900
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide
SMILESCC(C)c1nc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C25H31N5O2/c1-17(2)22-21-16-32-25(3,4)14-19(21)20(15-26)23(28-22)29-10-12-30(13-11-29)24(31)27-18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3,(H,27,31)
InChIKeyFLRXQOMZWCPUJQ-UHFFFAOYSA-N
XLogP4.28
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide (CID 4688900) is 4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide is CC(C)c1nc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide?
The InChIKey is FLRXQOMZWCPUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-17(2)22-21-16-32-25(3,4)14-19(21)20(15-26)23(28-22)29-10-12-30(13-11-29)24(31)27-18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3,(H,27,31).
What are the key properties of 4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide?
4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 4688900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).