(1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C25H22ClNO4 — CID 98105932

IUPAC(1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C(=O)[C@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C25H22ClNO4/c1-13-3-5-15(6-4-13)23(28)14(2)31-20-10-9-18(26)12-19(20)27-24(29)21-16-7-8-17(11-16)22(21)25(27)30/h3-10,12,14,16-17,21-22H,11H2,1-2H3/t14-,16-,17-,21-,22-/m0/s1
InChIKeyYUGKDERICMXFTB-VRIJCTRHSA-N
MW435.91 g/mol
LogP4.61
Rot. Bonds5

About (1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98105932) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98105932
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C(=O)[C@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C25H22ClNO4/c1-13-3-5-15(6-4-13)23(28)14(2)31-20-10-9-18(26)12-19(20)27-24(29)21-16-7-8-17(11-16)22(21)25(27)30/h3-10,12,14,16-17,21-22H,11H2,1-2H3/t14-,16-,17-,21-,22-/m0/s1
InChIKeyYUGKDERICMXFTB-VRIJCTRHSA-N
XLogP4.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7R)-4-[5-chloro-2-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98105931
(1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98105933
(1S,2S,6R,7S)-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309455
(1S,2S,6S,7R)-4-[5-chloro-2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41065894
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334
(1R,2R,6R,7R)-4-(4-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98416342
1-(4-chlorophenyl)-2-(2,4-dimethylphenoxy)propan-1-one
CID 43411892
(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
CID 7990738
[4-chloro-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
CID 98280068
[4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
CID 98225230
2-(2-amino-4-methylphenoxy)-1-(4-methylphenyl)propan-1-one
CID 46307778
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methoxybenzoate
CID 21071841

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98105932) is (1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(C(=O)[C@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of (1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YUGKDERICMXFTB-VRIJCTRHSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-13-3-5-15(6-4-13)23(28)14(2)31-20-10-9-18(26)12-19(20)27-24(29)21-16-7-8-17(11-16)22(21)25(27)30/h3-10,12,14,16-17,21-22H,11H2,1-2H3/t14-,16-,17-,21-,22-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 435.91 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98105932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).