tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate

About tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate

tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate (PubChem CID 90434963) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate
PubChem CID	90434963
Molecular Formula	C29H36N4O4
Molecular Weight	504.63 g/mol
Exact Mass	504.27
IUPAC Name	tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate
SMILES	CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2cccc(OCCNC(=O)OC(C)(C)C)c2)[C@@H](C)[C@@H]1C1CC1
InChI	InChI=1S/C29H36N4O4/c1-18-26(24-15-20(17-30)9-12-25(24)33(19(2)34)27(18)21-10-11-21)32-22-7-6-8-23(16-22)36-14-13-31-28(35)37-29(3,4)5/h6-9,12,15-16,18,21,26-27,32H,10-11,13-14H2,1-5H3,(H,31,35)/t18-,26-,27-/m1/s1
InChIKey	YQXBLWDJJYVVQE-PZYXKGHLSA-N
XLogP	5.40
TPSA	103.69 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate (CID 90434963) is tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate is CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2cccc(OCCNC(=O)OC(C)(C)C)c2)[C@@H](C)[C@@H]1C1CC1.

What is the InChIKey of tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate?

The InChIKey is YQXBLWDJJYVVQE-PZYXKGHLSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-18-26(24-15-20(17-30)9-12-25(24)33(19(2)34)27(18)21-10-11-21)32-22-7-6-8-23(16-22)36-14-13-31-28(35)37-29(3,4)5/h6-9,12,15-16,18,21,26-27,32H,10-11,13-14H2,1-5H3,(H,31,35)/t18-,26-,27-/m1/s1.

What are the key properties of tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate?

tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate has a molecular weight of 504.63 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate is sourced from PubChem (CID 90434963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).