(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

C19H24ClNO7 — CID 42223582

IUPAC(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
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H24ClNO7/c1-18(2)25-12-13(26-18)15-17(28-19(3,4)27-15)24-14(12)16(22)21-10-8-9(20)6-7-11(10)23-5/h6-8,12-15,17H,1-5H3,(H,21,22)/t12-,13+,14-,15+,17-/m0/s1
InChIKeyFOLIWIHHCQEVHR-SVZOTFJBSA-N
MW413.85 g/mol
LogP2.68
Rot. Bonds3

About (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

(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 (PubChem CID 42223582) has the molecular formula C19H24ClNO7 and a molecular weight of 413.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42223582
Molecular FormulaC19H24ClNO7
Molecular Weight413.85 g/mol
Exact Mass413.12
IUPAC Name(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
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H24ClNO7/c1-18(2)25-12-13(26-18)15-17(28-19(3,4)27-15)24-14(12)16(22)21-10-8-9(20)6-7-11(10)23-5/h6-8,12-15,17H,1-5H3,(H,21,22)/t12-,13+,14-,15+,17-/m0/s1
InChIKeyFOLIWIHHCQEVHR-SVZOTFJBSA-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 (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 with MolForge

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Related Compounds

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
(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
(1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7223116
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-(5-chloro-2-methoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 95968068
6-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
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N-(5-chloro-2-methoxyphenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 2088175
(1S,2R,6R,8S,9R)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 25425779
(1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 40878002
6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
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CID 108502302

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cl)cc1NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (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?
The InChIKey is FOLIWIHHCQEVHR-SVZOTFJBSA-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)21-10-8-9(20)6-7-11(10)23-5/h6-8,12-15,17H,1-5H3,(H,21,22)/t12-,13+,14-,15+,17-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 42223582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).