6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane

C18H27N3 — CID 158799740

IUPAC6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane
SMILESC.C[C@@H]1CCNC[C@@H](C)N1Cc1ccc2cnccc2c1
InChIInChI=1S/C17H23N3.CH4/c1-13-5-7-18-10-14(2)20(13)12-15-3-4-17-11-19-8-6-16(17)9-15;/h3-4,6,8-9,11,13-14,18H,5,7,10,12H2,1-2H3;1H4/t13-,14-;/m1./s1
InChIKeyITIFWRGFEOOZPK-DTPOWOMPSA-N
MW285.44 g/mol
LogP3.44
Rot. Bonds2

About 6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane

6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane (PubChem CID 158799740) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane.

Molecular Properties

Compound Name6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane
PubChem CID158799740
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane
SMILESC.C[C@@H]1CCNC[C@@H](C)N1Cc1ccc2cnccc2c1
InChIInChI=1S/C17H23N3.CH4/c1-13-5-7-18-10-14(2)20(13)12-15-3-4-17-11-19-8-6-16(17)9-15;/h3-4,6,8-9,11,13-14,18H,5,7,10,12H2,1-2H3;1H4/t13-,14-;/m1./s1
InChIKeyITIFWRGFEOOZPK-DTPOWOMPSA-N
XLogP3.44
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane with MolForge

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Related Compounds

6-[[(2R)-2-methyl-1,4-diazonan-1-yl]methyl]isoquinoline
CID 58080818
methane;6-[[(6R)-6-methyl-1,4-diazocan-1-yl]methyl]isoquinoline
CID 159544470
tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate
CID 58080805
[4-[(2,6-dimethylpiperazin-1-yl)methyl]phenyl]-trimethylsilane
CID 103438168
6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline
CID 66727163
6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline
CID 66726669
5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline
CID 58080946
6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride
CID 66727195
6-(2-bromoethyl)isoquinoline
CID 130757388
ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine
CID 143705380
4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline
CID 142647941
(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one
CID 136586977

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane?
The IUPAC name of 6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane (CID 158799740) is 6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane.
What is the SMILES notation for 6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane?
The canonical SMILES for 6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane is C.C[C@@H]1CCNC[C@@H](C)N1Cc1ccc2cnccc2c1.
What is the InChIKey of 6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane?
The InChIKey is ITIFWRGFEOOZPK-DTPOWOMPSA-N. The full InChI is InChI=1S/C17H23N3.CH4/c1-13-5-7-18-10-14(2)20(13)12-15-3-4-17-11-19-8-6-16(17)9-15;/h3-4,6,8-9,11,13-14,18H,5,7,10,12H2,1-2H3;1H4/t13-,14-;/m1./s1.
What are the key properties of 6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane?
6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane has a molecular weight of 285.44 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane is sourced from PubChem (CID 158799740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).