(1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C20H24N4O3 — CID 72918973

IUPAC(1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1c[nH]c(=O)c3ccccc13)C2
InChIInChI=1S/C20H24N4O3/c1-22(2)20(27)23-10-13-7-8-14(12-23)24(11-13)19(26)17-9-21-18(25)16-6-4-3-5-15(16)17/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,21,25)/t13-,14+/m0/s1
InChIKeyJQZIMWJSGXKOOB-UONOGXRCSA-N
MW368.44 g/mol
LogP1.75
Rot. Bonds1

About (1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 72918973) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID72918973
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1c[nH]c(=O)c3ccccc13)C2
InChIInChI=1S/C20H24N4O3/c1-22(2)20(27)23-10-13-7-8-14(12-23)24(11-13)19(26)17-9-21-18(25)16-6-4-3-5-15(16)17/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,21,25)/t13-,14+/m0/s1
InChIKeyJQZIMWJSGXKOOB-UONOGXRCSA-N
XLogP1.75
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide with MolForge

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Related Compounds

4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one
CID 74234424
(1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72870268
(1R,5R)-N,N-dimethyl-6-[2-(2H-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72879586
(1R,5R)-6-(2-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72941067
(1S,5S)-6-(2,4-dimethoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133128191
(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72935256
(1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 164634076
(1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72852612
(1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133110409
(1R,5R)-N,N-dimethyl-6-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72880376
(1S,5S)-6-[4-(difluoromethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133120286
(1S,5S)-6-[3-(benzimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133119440

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 72918973) is (1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1c[nH]c(=O)c3ccccc13)C2.
What is the InChIKey of (1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is JQZIMWJSGXKOOB-UONOGXRCSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-22(2)20(27)23-10-13-7-8-14(12-23)24(11-13)19(26)17-9-21-18(25)16-6-4-3-5-15(16)17/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,21,25)/t13-,14+/m0/s1.
What are the key properties of (1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 72918973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).