2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide

C28H44N4O2 — CID 159760014

IUPAC2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide
SMILESCCCN1C[C@@H](CC(=O)N(CCN(C)C)Cc2ccccc2)C[C@@H]2CC(=O)C(=CN(C)C)C[C@H]21
InChIInChI=1S/C28H44N4O2/c1-6-12-31-20-23(15-24-18-27(33)25(17-26(24)31)21-30(4)5)16-28(34)32(14-13-29(2)3)19-22-10-8-7-9-11-22/h7-11,21,23-24,26H,6,12-20H2,1-5H3/t23-,24-,26-/m1/s1
InChIKeyNETHGLWJCYSDSD-DGWZTRNLSA-N
MW468.69 g/mol
LogP3.49
Rot. Bonds10

About 2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide

2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 159760014) has the molecular formula C28H44N4O2 and a molecular weight of 468.69 g/mol. Its IUPAC name is 2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID159760014
Molecular FormulaC28H44N4O2
Molecular Weight468.69 g/mol
Exact Mass468.35
IUPAC Name2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide
SMILESCCCN1C[C@@H](CC(=O)N(CCN(C)C)Cc2ccccc2)C[C@@H]2CC(=O)C(=CN(C)C)C[C@H]21
InChIInChI=1S/C28H44N4O2/c1-6-12-31-20-23(15-24-18-27(33)25(17-26(24)31)21-30(4)5)16-28(34)32(14-13-29(2)3)19-22-10-8-7-9-11-22/h7-11,21,23-24,26H,6,12-20H2,1-5H3/t23-,24-,26-/m1/s1
InChIKeyNETHGLWJCYSDSD-DGWZTRNLSA-N
XLogP3.49
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.69
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide (CID 159760014) is 2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide is CCCN1C[C@@H](CC(=O)N(CCN(C)C)Cc2ccccc2)C[C@@H]2CC(=O)C(=CN(C)C)C[C@H]21.
What is the InChIKey of 2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is NETHGLWJCYSDSD-DGWZTRNLSA-N. The full InChI is InChI=1S/C28H44N4O2/c1-6-12-31-20-23(15-24-18-27(33)25(17-26(24)31)21-30(4)5)16-28(34)32(14-13-29(2)3)19-22-10-8-7-9-11-22/h7-11,21,23-24,26H,6,12-20H2,1-5H3/t23-,24-,26-/m1/s1.
What are the key properties of 2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide?
2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 468.69 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 159760014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).