tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride

C40H59ClN6O2 — CID 160801055

IUPACtert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride
SMILESC.CC(C)c1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)c2ncccc2c1.CC(C)c1cc(N2CCCNCC2)c2ncccc2c1.Cl
InChIInChI=1S/C22H31N3O2.C17H23N3.CH4.ClH/c1-16(2)18-14-17-8-6-9-23-20(17)19(15-18)24-10-7-11-25(13-12-24)21(26)27-22(3,4)5;1-13(2)15-11-14-5-3-7-19-17(14)16(12-15)20-9-4-6-18-8-10-20;;/h6,8-9,14-16H,7,10-13H2,1-5H3;3,5,7,11-13,18H,4,6,8-10H2,1-2H3;1H4;1H
InChIKeyNIVJBKNRPYWMCE-UHFFFAOYSA-N
MW691.41 g/mol
LogP9.02
Rot. Bonds4

About tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride

tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride (PubChem CID 160801055) has the molecular formula C40H59ClN6O2 and a molecular weight of 691.41 g/mol. Its IUPAC name is tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride
PubChem CID160801055
Molecular FormulaC40H59ClN6O2
Molecular Weight691.41 g/mol
Exact Mass690.44
IUPAC Nametert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride
SMILESC.CC(C)c1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)c2ncccc2c1.CC(C)c1cc(N2CCCNCC2)c2ncccc2c1.Cl
InChIInChI=1S/C22H31N3O2.C17H23N3.CH4.ClH/c1-16(2)18-14-17-8-6-9-23-20(17)19(15-18)24-10-7-11-25(13-12-24)21(26)27-22(3,4)5;1-13(2)15-11-14-5-3-7-19-17(14)16(12-15)20-9-4-6-18-8-10-20;;/h6,8-9,14-16H,7,10-13H2,1-5H3;3,5,7,11-13,18H,4,6,8-10H2,1-2H3;1H4;1H
InChIKeyNIVJBKNRPYWMCE-UHFFFAOYSA-N
XLogP9.02
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.41
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472
tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
CID 159737493
8-piperazin-1-yl-6-propan-2-yloxyquinoline
CID 141025373
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-(1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-1-carboxylate
CID 150990896
tert-butyl 4-(5-aminoquinolin-8-yl)piperazine-1-carboxylate
CID 75537190
N,N-dimethyl-8-piperazin-1-ylquinoline-6-carboxamide
CID 18414144
1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
CID 159340031
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
CID 142414052
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride?
The IUPAC name of tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride (CID 160801055) is tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride.
What is the SMILES notation for tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride?
The canonical SMILES for tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride is C.CC(C)c1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)c2ncccc2c1.CC(C)c1cc(N2CCCNCC2)c2ncccc2c1.Cl.
What is the InChIKey of tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride?
The InChIKey is NIVJBKNRPYWMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.C17H23N3.CH4.ClH/c1-16(2)18-14-17-8-6-9-23-20(17)19(15-18)24-10-7-11-25(13-12-24)21(26)27-22(3,4)5;1-13(2)15-11-14-5-3-7-19-17(14)16(12-15)20-9-4-6-18-8-10-20;;/h6,8-9,14-16H,7,10-13H2,1-5H3;3,5,7,11-13,18H,4,6,8-10H2,1-2H3;1H4;1H.
What are the key properties of tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride?
tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride has a molecular weight of 691.41 g/mol, XLogP of 9.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride is sourced from PubChem (CID 160801055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).