tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate

C27H38N4O3 — CID 158127617

IUPACtert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate
SMILESCC(C)(C)OC(=O)CCCCC[C@H](NC1CCCc2cccnc21)C(=O)NCc1ccccn1
InChIInChI=1S/C27H38N4O3/c1-27(2,3)34-24(32)16-6-4-5-14-23(26(33)30-19-21-13-7-8-17-28-21)31-22-15-9-11-20-12-10-18-29-25(20)22/h7-8,10,12-13,17-18,22-23,31H,4-6,9,11,14-16,19H2,1-3H3,(H,30,33)/t22?,23-/m0/s1
InChIKeyWOODFCSBERJOEL-WCSIJFPASA-N
MW466.63 g/mol
LogP4.42
Rot. Bonds11

About tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate

tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate (PubChem CID 158127617) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate.

Molecular Properties

Compound Nametert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate
PubChem CID158127617
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Nametert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate
SMILESCC(C)(C)OC(=O)CCCCC[C@H](NC1CCCc2cccnc21)C(=O)NCc1ccccn1
InChIInChI=1S/C27H38N4O3/c1-27(2,3)34-24(32)16-6-4-5-14-23(26(33)30-19-21-13-7-8-17-28-21)31-22-15-9-11-20-12-10-18-29-25(20)22/h7-8,10,12-13,17-18,22-23,31H,4-6,9,11,14-16,19H2,1-3H3,(H,30,33)/t22?,23-/m0/s1
InChIKeyWOODFCSBERJOEL-WCSIJFPASA-N
XLogP4.42
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate
CID 69157433
tert-butyl N-[2-(5,6,7,8-tetrahydroquinolin-8-ylamino)ethyl]carbamate
CID 86621567
5-pyridin-2-yl-1-N-(5,6,7,8-tetrahydroquinolin-8-yl)pentane-1,4-diamine
CID 154305094
4-O-benzyl 1-O-tert-butyl 2-[1-[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethyl]piperazine-1,4-dicarboxylate
CID 170233896
2-methyl-1-(5,6,7,8-tetrahydroquinolin-8-ylamino)propan-2-ol
CID 79078513
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethyl]-N-methylcarbamate
CID 107245083
tert-butyl N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 14774478
N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 81351385
N-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]propanamide
CID 165447452
tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate
CID 170959729
5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentyl N-tert-butylcarbamate
CID 91500558
4-(methylamino)-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 116555632

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate?
The IUPAC name of tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate (CID 158127617) is tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate.
What is the SMILES notation for tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate?
The canonical SMILES for tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate is CC(C)(C)OC(=O)CCCCC[C@H](NC1CCCc2cccnc21)C(=O)NCc1ccccn1.
What is the InChIKey of tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate?
The InChIKey is WOODFCSBERJOEL-WCSIJFPASA-N. The full InChI is InChI=1S/C27H38N4O3/c1-27(2,3)34-24(32)16-6-4-5-14-23(26(33)30-19-21-13-7-8-17-28-21)31-22-15-9-11-20-12-10-18-29-25(20)22/h7-8,10,12-13,17-18,22-23,31H,4-6,9,11,14-16,19H2,1-3H3,(H,30,33)/t22?,23-/m0/s1.
What are the key properties of tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate?
tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate has a molecular weight of 466.63 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate is sourced from PubChem (CID 158127617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).