tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate

C22H31N3O2 — CID 58080805

IUPACtert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1ccc2cnccc2c1
InChIInChI=1S/C22H31N3O2/c1-16-9-11-24(21(26)27-22(3,4)5)14-17(2)25(16)15-18-6-7-20-13-23-10-8-19(20)12-18/h6-8,10,12-13,16-17H,9,11,14-15H2,1-5H3/t16-,17+/m1/s1
InChIKeyPKEKWGXDYYJQAJ-SJORKVTESA-N
MW369.51 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate

tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate (PubChem CID 58080805) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate
PubChem CID58080805
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Nametert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1ccc2cnccc2c1
InChIInChI=1S/C22H31N3O2/c1-16-9-11-24(21(26)27-22(3,4)5)14-17(2)25(16)15-18-6-7-20-13-23-10-8-19(20)12-18/h6-8,10,12-13,16-17H,9,11,14-15H2,1-5H3/t16-,17+/m1/s1
InChIKeyPKEKWGXDYYJQAJ-SJORKVTESA-N
XLogP4.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate
CID 58080876
tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
CID 58080855
tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58080852
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 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl 4-(furo[3,2-c]pyridine-2-carbonylsulfanyl)piperidine-1-carboxylate
CID 11494262
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 118367517

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate (CID 58080805) is tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1ccc2cnccc2c1.
What is the InChIKey of tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate?
The InChIKey is PKEKWGXDYYJQAJ-SJORKVTESA-N. The full InChI is InChI=1S/C22H31N3O2/c1-16-9-11-24(21(26)27-22(3,4)5)14-17(2)25(16)15-18-6-7-20-13-23-10-8-19(20)12-18/h6-8,10,12-13,16-17H,9,11,14-15H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate?
tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58080805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).