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

C26H33N5O2 — CID 4677403

IUPAC4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIInChI=1S/C26H33N5O2/c1-4-10-28-25(32)31-13-11-30(12-14-31)24-21(17-27)20-16-26(2,3)33-18-22(20)23(29-24)15-19-8-6-5-7-9-19/h5-9H,4,10-16,18H2,1-3H3,(H,28,32)
InChIKeyPSLLOACYOKFJMA-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.64
Rot. Bonds5

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

4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide (PubChem CID 4677403) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide
PubChem CID4677403
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIInChI=1S/C26H33N5O2/c1-4-10-28-25(32)31-13-11-30(12-14-31)24-21(17-27)20-16-26(2,3)33-18-22(20)23(29-24)15-19-8-6-5-7-9-19/h5-9H,4,10-16,18H2,1-3H3,(H,28,32)
InChIKeyPSLLOACYOKFJMA-UHFFFAOYSA-N
XLogP3.64
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide?
The IUPAC name of 4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide (CID 4677403) is 4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide?
The canonical SMILES for 4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1.
What is the InChIKey of 4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide?
The InChIKey is PSLLOACYOKFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-4-10-28-25(32)31-13-11-30(12-14-31)24-21(17-27)20-16-26(2,3)33-18-22(20)23(29-24)15-19-8-6-5-7-9-19/h5-9H,4,10-16,18H2,1-3H3,(H,28,32).
What are the key properties of 4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide?
4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-benzyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 4677403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).