(3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid

C21H23N3O4 — CID 72878815

IUPAC(3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
SMILESCN(C)c1ccc(C(=O)N2C[C@H]3COc4ccccc4C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C21H23N3O4/c1-23(2)18-8-7-15(10-22-18)19(25)24-11-16-12-28-17-6-4-3-5-14(17)9-21(16,13-24)20(26)27/h3-8,10,16H,9,11-13H2,1-2H3,(H,26,27)/t16-,21+/m0/s1
InChIKeyCORABDCMMABMPM-HRAATJIYSA-N
MW381.43 g/mol
LogP1.93
Rot. Bonds3

About (3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid

(3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid (PubChem CID 72878815) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid.

Molecular Properties

Compound Name(3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
PubChem CID72878815
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
SMILESCN(C)c1ccc(C(=O)N2C[C@H]3COc4ccccc4C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C21H23N3O4/c1-23(2)18-8-7-15(10-22-18)19(25)24-11-16-12-28-17-6-4-3-5-14(17)9-21(16,13-24)20(26)27/h3-8,10,16H,9,11-13H2,1-2H3,(H,26,27)/t16-,21+/m0/s1
InChIKeyCORABDCMMABMPM-HRAATJIYSA-N
XLogP1.93
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,10aS)-2-(2-oxo-2-phenylacetyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 72885194
[(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone
CID 133113493
(3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 72936042
(3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 72839913
(3aR,10aR)-2-[2-(3-methylphenoxy)acetyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 133115303
[10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 156605953
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(4-chlorophenyl)methanone
CID 72877609
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 79410918
(3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 133113650
[6-(dimethylamino)-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261774
1-[6-(dimethylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 63007175
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 72896122

Frequently Asked Questions

What is the IUPAC name of (3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The IUPAC name of (3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid (CID 72878815) is (3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid.
What is the SMILES notation for (3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The canonical SMILES for (3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid is CN(C)c1ccc(C(=O)N2C[C@H]3COc4ccccc4C[C@@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The InChIKey is CORABDCMMABMPM-HRAATJIYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-23(2)18-8-7-15(10-22-18)19(25)24-11-16-12-28-17-6-4-3-5-14(17)9-21(16,13-24)20(26)27/h3-8,10,16H,9,11-13H2,1-2H3,(H,26,27)/t16-,21+/m0/s1.
What are the key properties of (3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
(3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid is sourced from PubChem (CID 72878815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).