1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide

C23H32N4O4 — CID 159013444

IUPAC1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCCCC1C(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C23H32N4O4/c1-22(2,3)26-21(30)27-11-7-6-8-16(27)20(29)25-18-15-12-14(13-24)9-10-17(15)31-23(4,5)19(18)28/h9-10,12,16,18-19,28H,6-8,11H2,1-5H3,(H,25,29)(H,26,30)/t16?,18-,19+/m1/s1
InChIKeyJSUBGRJPZLHZPH-VITQDTLGSA-N
MW428.53 g/mol
LogP2.61
Rot. Bonds2

About 1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide

1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide (PubChem CID 159013444) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide
PubChem CID159013444
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCCCC1C(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C23H32N4O4/c1-22(2,3)26-21(30)27-11-7-6-8-16(27)20(29)25-18-15-12-14(13-24)9-10-17(15)31-23(4,5)19(18)28/h9-10,12,16,18-19,28H,6-8,11H2,1-5H3,(H,25,29)(H,26,30)/t16?,18-,19+/m1/s1
InChIKeyJSUBGRJPZLHZPH-VITQDTLGSA-N
XLogP2.61
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide?
The IUPAC name of 1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide (CID 159013444) is 1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide is CC(C)(C)NC(=O)N1CCCCC1C(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of 1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide?
The InChIKey is JSUBGRJPZLHZPH-VITQDTLGSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-22(2,3)26-21(30)27-11-7-6-8-16(27)20(29)25-18-15-12-14(13-24)9-10-17(15)31-23(4,5)19(18)28/h9-10,12,16,18-19,28H,6-8,11H2,1-5H3,(H,25,29)(H,26,30)/t16?,18-,19+/m1/s1.
What are the key properties of 1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide?
1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide has a molecular weight of 428.53 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide is sourced from PubChem (CID 159013444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).