tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate

C20H30N2O3 — CID 168859638

IUPACtert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](N2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H30N2O3/c1-20(2,3)25-19(24)21-12-9-17(18(23)10-13-21)22-11-8-15-6-4-5-7-16(15)14-22/h4-7,17-18,23H,8-14H2,1-3H3/t17-,18-/m1/s1
InChIKeyDJEOYUHFIDKLOY-QZTJIDSGSA-N
MW346.47 g/mol
LogP2.81
Rot. Bonds1

About tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate

tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate (PubChem CID 168859638) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
PubChem CID168859638
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](N2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H30N2O3/c1-20(2,3)25-19(24)21-12-9-17(18(23)10-13-21)22-11-8-15-6-4-5-7-16(15)14-22/h4-7,17-18,23H,8-14H2,1-3H3/t17-,18-/m1/s1
InChIKeyDJEOYUHFIDKLOY-QZTJIDSGSA-N
XLogP2.81
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 67537517
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001
tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate
CID 166011978
tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 162745141
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate
CID 163807707
tert-butyl 4-(2-hydroxycyclopentyl)piperazine-1-carboxylate
CID 82123805
tert-butyl (3R,4R)-4-hydroxy-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidine-1-carboxylate
CID 10001074
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
tert-butyl 4-(2-hydroxycyclohexyl)-1,4-diazepane-1-carboxylate
CID 115772291

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate (CID 168859638) is tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](N2CCc3ccccc3C2)CC1.
What is the InChIKey of tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate?
The InChIKey is DJEOYUHFIDKLOY-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-20(2,3)25-19(24)21-12-9-17(18(23)10-13-21)22-11-8-15-6-4-5-7-16(15)14-22/h4-7,17-18,23H,8-14H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate?
tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 168859638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).