(1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C24H24N2O4 — CID 46262594

IUPAC(1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1cccc(N(C)C(=O)c2cccc(NC(=O)[C@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)O[C@@H]5C4)c2)c1
InChIInChI=1S/C24H24N2O4/c1-13-5-3-8-17(9-13)26(2)23(28)14-6-4-7-16(10-14)25-22(27)20-15-11-18-19(12-15)30-24(29)21(18)20/h3-10,15,18-21H,11-12H2,1-2H3,(H,25,27)/t15-,18+,19-,20+,21-/m1/s1
InChIKeyQMESIXMSZZVOJT-VHQPJYBDSA-N
MW404.47 g/mol
LogP3.41
Rot. Bonds4

About (1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 46262594) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID46262594
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1cccc(N(C)C(=O)c2cccc(NC(=O)[C@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)O[C@@H]5C4)c2)c1
InChIInChI=1S/C24H24N2O4/c1-13-5-3-8-17(9-13)26(2)23(28)14-6-4-7-16(10-14)25-22(27)20-15-11-18-19(12-15)30-24(29)21(18)20/h3-10,15,18-21H,11-12H2,1-2H3,(H,25,27)/t15-,18+,19-,20+,21-/m1/s1
InChIKeyQMESIXMSZZVOJT-VHQPJYBDSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide with MolForge

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Related Compounds

(1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 50744726
(1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 23181326
(1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525475
(1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124756883
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078
N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11837843
(1R,3R,6R,7S,9R)-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525365
(1R,3R,6S,7R,9R)-5-oxo-N-[3-(trifluoromethyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11881769
(1R,3S,6R,7R,9R)-N-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7268947
(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11894679
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531
(1R,3S,6R,7S,9R)-N-(3,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726056

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 46262594) is (1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1cccc(N(C)C(=O)c2cccc(NC(=O)[C@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)O[C@@H]5C4)c2)c1.
What is the InChIKey of (1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is QMESIXMSZZVOJT-VHQPJYBDSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-13-5-3-8-17(9-13)26(2)23(28)14-6-4-7-16(10-14)25-22(27)20-15-11-18-19(12-15)30-24(29)21(18)20/h3-10,15,18-21H,11-12H2,1-2H3,(H,25,27)/t15-,18+,19-,20+,21-/m1/s1.
What are the key properties of (1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 46262594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).