(1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione

C25H30N2O5 — CID 99740706

IUPAC(1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione
SMILESCC(=O)C[C@@H]1N(C2CCCCCC2)C(=O)[C@@H]2N(c3ccccc3C)C(=O)[C@@H]3CC(=O)O[C@]213
InChIInChI=1S/C25H30N2O5/c1-15-9-7-8-12-19(15)27-22-24(31)26(17-10-5-3-4-6-11-17)20(13-16(2)28)25(22)18(23(27)30)14-21(29)32-25/h7-9,12,17-18,20,22H,3-6,10-11,13-14H2,1-2H3/t18-,20-,22-,25-/m0/s1
InChIKeyLCJFUACRXBTLBP-ACYIZFCASA-N
MW438.52 g/mol
LogP2.92
Rot. Bonds4

About (1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione

(1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione (PubChem CID 99740706) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione.

Molecular Properties

Compound Name(1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione
PubChem CID99740706
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione
SMILESCC(=O)C[C@@H]1N(C2CCCCCC2)C(=O)[C@@H]2N(c3ccccc3C)C(=O)[C@@H]3CC(=O)O[C@]213
InChIInChI=1S/C25H30N2O5/c1-15-9-7-8-12-19(15)27-22-24(31)26(17-10-5-3-4-6-11-17)20(13-16(2)28)25(22)18(23(27)30)14-21(29)32-25/h7-9,12,17-18,20,22H,3-6,10-11,13-14H2,1-2H3/t18-,20-,22-,25-/m0/s1
InChIKeyLCJFUACRXBTLBP-ACYIZFCASA-N
XLogP2.92
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione?
The IUPAC name of (1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione (CID 99740706) is (1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione.
What is the SMILES notation for (1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione?
The canonical SMILES for (1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione is CC(=O)C[C@@H]1N(C2CCCCCC2)C(=O)[C@@H]2N(c3ccccc3C)C(=O)[C@@H]3CC(=O)O[C@]213.
What is the InChIKey of (1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione?
The InChIKey is LCJFUACRXBTLBP-ACYIZFCASA-N. The full InChI is InChI=1S/C25H30N2O5/c1-15-9-7-8-12-19(15)27-22-24(31)26(17-10-5-3-4-6-11-17)20(13-16(2)28)25(22)18(23(27)30)14-21(29)32-25/h7-9,12,17-18,20,22H,3-6,10-11,13-14H2,1-2H3/t18-,20-,22-,25-/m0/s1.
What are the key properties of (1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione?
(1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione has a molecular weight of 438.52 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione is sourced from PubChem (CID 99740706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).