tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate

C21H31N3O4S — CID 162489822

IUPACtert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCCCN1S(=O)(=O)C1C=c2ccncc2=CC1
InChIInChI=1S/C21H31N3O4S/c1-16-15-23(20(25)28-21(2,3)4)11-5-6-12-24(16)29(26,27)19-8-7-18-14-22-10-9-17(18)13-19/h7,9-10,13-14,16,19H,5-6,8,11-12,15H2,1-4H3/t16-,19?/m1/s1
InChIKeyQYGZENOZZRLLFC-VTBWFHPJSA-N
MW421.56 g/mol
LogP1.47
Rot. Bonds2

About tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate

tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate (PubChem CID 162489822) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
PubChem CID162489822
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Nametert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCCCN1S(=O)(=O)C1C=c2ccncc2=CC1
InChIInChI=1S/C21H31N3O4S/c1-16-15-23(20(25)28-21(2,3)4)11-5-6-12-24(16)29(26,27)19-8-7-18-14-22-10-9-17(18)13-19/h7,9-10,13-14,16,19H,5-6,8,11-12,15H2,1-4H3/t16-,19?/m1/s1
InChIKeyQYGZENOZZRLLFC-VTBWFHPJSA-N
XLogP1.47
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
CID 162489821
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
CID 59684351
tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate
CID 58080876
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177214
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl 4-isoquinolin-6-ylsulfonyl-3-methyl-2,3,5,8-tetrahydro-1,4-diazocine-1-carboxylate
CID 66726642
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl (3R)-3-(pyridine-3-carbonyl)piperidine-1-carboxylate
CID 16671359
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate (CID 162489822) is tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCCCN1S(=O)(=O)C1C=c2ccncc2=CC1.
What is the InChIKey of tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate?
The InChIKey is QYGZENOZZRLLFC-VTBWFHPJSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-16-15-23(20(25)28-21(2,3)4)11-5-6-12-24(16)29(26,27)19-8-7-18-14-22-10-9-17(18)13-19/h7,9-10,13-14,16,19H,5-6,8,11-12,15H2,1-4H3/t16-,19?/m1/s1.
What are the key properties of tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate?
tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate is sourced from PubChem (CID 162489822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).