(1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C19H28N4O3 — CID 155558632

IUPAC(1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCN(C)CCNC(=O)[C@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C19H28N4O3/c1-22(2)9-8-20-18(24)16-10-15-12-23(13-17(16)26-15)19(25)21-11-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H,20,24)(H,21,25)/t15-,16-,17-/m0/s1
InChIKeyISBPUZSFJUHGHY-ULQDDVLXSA-N
MW360.46 g/mol
LogP0.66
Rot. Bonds6

About (1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 155558632) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID155558632
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCN(C)CCNC(=O)[C@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C19H28N4O3/c1-22(2)9-8-20-18(24)16-10-15-12-23(13-17(16)26-15)19(25)21-11-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H,20,24)(H,21,25)/t15-,16-,17-/m0/s1
InChIKeyISBPUZSFJUHGHY-ULQDDVLXSA-N
XLogP0.66
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5aR,9aS)-N-benzyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511311
(5aR,9aS)-N-benzyl-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511322
(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511368
(5aR,9aS)-4-acetyl-N-benzyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511612
(1S,5R,6S)-3-N-benzyl-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155540278
(1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155542677
(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155544220
(1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155546389
(1S,5R,6S)-3-N-methyl-6-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547465
(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547571
(1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155548505
(1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155551736

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 155558632) is (1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CN(C)CCNC(=O)[C@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is ISBPUZSFJUHGHY-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-22(2)9-8-20-18(24)16-10-15-12-23(13-17(16)26-15)19(25)21-11-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H,20,24)(H,21,25)/t15-,16-,17-/m0/s1.
What are the key properties of (1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 360.46 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 155558632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).