N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide

C26H41N3O2 — CID 139325951

IUPACN-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide
SMILESCCC(C(=O)NC1CCN(c2ccc3c(c2)C[C@@H](C)[C@H](C)N3C(C)=O)CC1)C(C)(C)C
InChIInChI=1S/C26H41N3O2/c1-8-23(26(5,6)7)25(31)27-21-11-13-28(14-12-21)22-9-10-24-20(16-22)15-17(2)18(3)29(24)19(4)30/h9-10,16-18,21,23H,8,11-15H2,1-7H3,(H,27,31)/t17-,18+,23?/m1/s1
InChIKeyHFQHTGAVYZYOME-BATLZEKGSA-N
MW427.63 g/mol
LogP4.78
Rot. Bonds4

About N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide

N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide (PubChem CID 139325951) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide
PubChem CID139325951
Molecular FormulaC26H41N3O2
Molecular Weight427.63 g/mol
Exact Mass427.32
IUPAC NameN-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide
SMILESCCC(C(=O)NC1CCN(c2ccc3c(c2)C[C@@H](C)[C@H](C)N3C(C)=O)CC1)C(C)(C)C
InChIInChI=1S/C26H41N3O2/c1-8-23(26(5,6)7)25(31)27-21-11-13-28(14-12-21)22-9-10-24-20(16-22)15-17(2)18(3)29(24)19(4)30/h9-10,16-18,21,23H,8,11-15H2,1-7H3,(H,27,31)/t17-,18+,23?/m1/s1
InChIKeyHFQHTGAVYZYOME-BATLZEKGSA-N
XLogP4.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline
CID 144701643
tert-butyl N-[1-[(2S,3R,4R)-1-acetyl-4-amino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate
CID 118673169
(2S)-1-acetyl-2,3-dimethyl-N-piperidin-4-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139325986
(2S)-1-acetyl-N-ethyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326413
tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate
CID 163601887
N-[1-[(2S,3R,4R)-1-acetyl-4-amino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-4,4-dimethylpentanamide
CID 90434637
1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325834
ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 139325772
1-[(2S,3R)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325809
1-[(2S)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325971
1-[(2S,3R)-2,3-dimethyl-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139326154
(2S,3R)-1-acetyl-N-(3-methoxypropyl)-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167025007

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide?
The IUPAC name of N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide (CID 139325951) is N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide is CCC(C(=O)NC1CCN(c2ccc3c(c2)C[C@@H](C)[C@H](C)N3C(C)=O)CC1)C(C)(C)C.
What is the InChIKey of N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide?
The InChIKey is HFQHTGAVYZYOME-BATLZEKGSA-N. The full InChI is InChI=1S/C26H41N3O2/c1-8-23(26(5,6)7)25(31)27-21-11-13-28(14-12-21)22-9-10-24-20(16-22)15-17(2)18(3)29(24)19(4)30/h9-10,16-18,21,23H,8,11-15H2,1-7H3,(H,27,31)/t17-,18+,23?/m1/s1.
What are the key properties of N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide?
N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide has a molecular weight of 427.63 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,3R)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-2-ethyl-3,3-dimethylbutanamide is sourced from PubChem (CID 139325951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).