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

C22H33N5O2 — CID 3654944

IUPAC4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIInChI=1S/C22H33N5O2/c1-6-7-24-21(28)27-10-8-26(9-11-27)20-17(13-23)16-12-22(4,5)29-14-18(16)19(25-20)15(2)3/h15H,6-12,14H2,1-5H3,(H,24,28)
InChIKeyNYSUBPFSEJOFDC-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.17
Rot. Bonds4

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

4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide (PubChem CID 3654944) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 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-propylpiperazine-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-propylpiperazine-1-carboxamide
PubChem CID3654944
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIInChI=1S/C22H33N5O2/c1-6-7-24-21(28)27-10-8-26(9-11-27)20-17(13-23)16-12-22(4,5)29-14-18(16)19(25-20)15(2)3/h15H,6-12,14H2,1-5H3,(H,24,28)
InChIKeyNYSUBPFSEJOFDC-UHFFFAOYSA-N
XLogP3.17
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.17
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-propylpiperazine-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-propylpiperazine-1-carboxamide (CID 3654944) is 4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-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-propylpiperazine-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-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1.
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-propylpiperazine-1-carboxamide?
The InChIKey is NYSUBPFSEJOFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-6-7-24-21(28)27-10-8-26(9-11-27)20-17(13-23)16-12-22(4,5)29-14-18(16)19(25-20)15(2)3/h15H,6-12,14H2,1-5H3,(H,24,28).
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-propylpiperazine-1-carboxamide?
4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 3.17, 4 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-propylpiperazine-1-carboxamide is sourced from PubChem (CID 3654944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).