(1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C19H24ClNO7 — CID 51404466

IUPAC(1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1Cl
InChIInChI=1S/C19H24ClNO7/c1-18(2)25-12-13(26-18)15-17(28-19(3,4)27-15)24-14(12)16(22)21-9-6-7-11(23-5)10(20)8-9/h6-8,12-15,17H,1-5H3,(H,21,22)/t12-,13-,14+,15+,17-/m0/s1
InChIKeyHBNFQVOARRYRIC-XGYYKPKNSA-N
MW413.85 g/mol
LogP2.68
Rot. Bonds3

About (1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

(1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 51404466) has the molecular formula C19H24ClNO7 and a molecular weight of 413.85 g/mol. Its IUPAC name is (1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID51404466
Molecular FormulaC19H24ClNO7
Molecular Weight413.85 g/mol
Exact Mass413.12
IUPAC Name(1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1Cl
InChIInChI=1S/C19H24ClNO7/c1-18(2)25-12-13(26-18)15-17(28-19(3,4)27-15)24-14(12)16(22)21-9-6-7-11(23-5)10(20)8-9/h6-8,12-15,17H,1-5H3,(H,21,22)/t12-,13-,14+,15+,17-/m0/s1
InChIKeyHBNFQVOARRYRIC-XGYYKPKNSA-N
XLogP2.68
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Related Compounds

(1S,2R,6S,8S,9S)-N-(3-chloro-4-methylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7164043
(1R,2S,6S,8S,9R)-N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124722699
(1R,2R,6S,8S,9S)-N-(5-chloro-2-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 42223582
(1R,2R,6S,8S,9S)-N-(3-fluoro-4-methylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 42223603
methyl 2-[[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]benzoate
CID 124711026
1-N-(3-chloro-4-methoxyphenyl)-2-N-(4-chlorophenyl)cyclopropane-1,2-dicarboxamide
CID 109142934
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
N-(3-chloro-4-methoxyphenyl)-3,3-difluorocyclobutane-1-carboxamide
CID 155823143
(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 51667308
1-N-(3-chloro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143254
N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide
CID 110859512
4-amino-N-(3-chloro-4-methoxyphenyl)cyclohexane-1-carboxamide
CID 54928597

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of (1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 51404466) is (1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for (1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for (1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is COc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1Cl.
What is the InChIKey of (1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is HBNFQVOARRYRIC-XGYYKPKNSA-N. The full InChI is InChI=1S/C19H24ClNO7/c1-18(2)25-12-13(26-18)15-17(28-19(3,4)27-15)24-14(12)16(22)21-9-6-7-11(23-5)10(20)8-9/h6-8,12-15,17H,1-5H3,(H,21,22)/t12-,13-,14+,15+,17-/m0/s1.
What are the key properties of (1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 413.85 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 51404466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).