tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate

C23H37N3O2 — CID 68971458

IUPACtert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate
SMILESCC1(C)CC=C(C2=C(N)C=CC(C3CCNCC3)N2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37N3O2/c1-22(2,3)28-21(27)26-19(16-10-14-25-15-11-16)7-6-18(24)20(26)17-8-12-23(4,5)13-9-17/h6-8,16,19,25H,9-15,24H2,1-5H3
InChIKeyXGRWCDRSHHMXFT-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.47
Rot. Bonds2

About tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate

tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate (PubChem CID 68971458) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate
PubChem CID68971458
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Nametert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate
SMILESCC1(C)CC=C(C2=C(N)C=CC(C3CCNCC3)N2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37N3O2/c1-22(2,3)28-21(27)26-19(16-10-14-25-15-11-16)7-6-18(24)20(26)17-8-12-23(4,5)13-9-17/h6-8,16,19,25H,9-15,24H2,1-5H3
InChIKeyXGRWCDRSHHMXFT-UHFFFAOYSA-N
XLogP4.47
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate (CID 68971458) is tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate is CC1(C)CC=C(C2=C(N)C=CC(C3CCNCC3)N2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
The InChIKey is XGRWCDRSHHMXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-22(2,3)28-21(27)26-19(16-10-14-25-15-11-16)7-6-18(24)20(26)17-8-12-23(4,5)13-9-17/h6-8,16,19,25H,9-15,24H2,1-5H3.
What are the key properties of tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate has a molecular weight of 387.57 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68971458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).