N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one

C52H66N6O — CID 162111722

IUPACN-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one
SMILESCC(C)(C)N.CC(c1cc(-c2ccccc2)nc2ccccc12)N1CCC(=O)CC1.CC(c1cc(-c2ccccc2)nc2ccccc12)N1CCC(NC(C)(C)C)CC1
InChIInChI=1S/C26H33N3.C22H22N2O.C4H11N/c1-19(29-16-14-21(15-17-29)28-26(2,3)4)23-18-25(20-10-6-5-7-11-20)27-24-13-9-8-12-22(23)24;1-16(24-13-11-18(25)12-14-24)20-15-22(17-7-3-2-4-8-17)23-21-10-6-5-9-19(20)21;1-4(2,3)5/h5-13,18-19,21,28H,14-17H2,1-4H3;2-10,15-16H,11-14H2,1H3;5H2,1-3H3
InChIKeyZGFVOGAIORRZRR-UHFFFAOYSA-N
MW791.14 g/mol
LogP11.19
Rot. Bonds7

About N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one

N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one (PubChem CID 162111722) has the molecular formula C52H66N6O and a molecular weight of 791.14 g/mol. Its IUPAC name is N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one.

Molecular Properties

Compound NameN-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one
PubChem CID162111722
Molecular FormulaC52H66N6O
Molecular Weight791.14 g/mol
Exact Mass790.53
IUPAC NameN-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one
SMILESCC(C)(C)N.CC(c1cc(-c2ccccc2)nc2ccccc12)N1CCC(=O)CC1.CC(c1cc(-c2ccccc2)nc2ccccc12)N1CCC(NC(C)(C)C)CC1
InChIInChI=1S/C26H33N3.C22H22N2O.C4H11N/c1-19(29-16-14-21(15-17-29)28-26(2,3)4)23-18-25(20-10-6-5-7-11-20)27-24-13-9-8-12-22(23)24;1-16(24-13-11-18(25)12-14-24)20-15-22(17-7-3-2-4-8-17)23-21-10-6-5-9-19(20)21;1-4(2,3)5/h5-13,18-19,21,28H,14-17H2,1-4H3;2-10,15-16H,11-14H2,1H3;5H2,1-3H3
InChIKeyZGFVOGAIORRZRR-UHFFFAOYSA-N
XLogP11.19
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.14
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one?
The IUPAC name of N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one (CID 162111722) is N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one.
What is the SMILES notation for N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one?
The canonical SMILES for N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one is CC(C)(C)N.CC(c1cc(-c2ccccc2)nc2ccccc12)N1CCC(=O)CC1.CC(c1cc(-c2ccccc2)nc2ccccc12)N1CCC(NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one?
The InChIKey is ZGFVOGAIORRZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3.C22H22N2O.C4H11N/c1-19(29-16-14-21(15-17-29)28-26(2,3)4)23-18-25(20-10-6-5-7-11-20)27-24-13-9-8-12-22(23)24;1-16(24-13-11-18(25)12-14-24)20-15-22(17-7-3-2-4-8-17)23-21-10-6-5-9-19(20)21;1-4(2,3)5/h5-13,18-19,21,28H,14-17H2,1-4H3;2-10,15-16H,11-14H2,1H3;5H2,1-3H3.
What are the key properties of N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one?
N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one has a molecular weight of 791.14 g/mol, XLogP of 11.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;2-methylpropan-2-amine;1-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-one is sourced from PubChem (CID 162111722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).