[(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C29H27NO3 — CID 1022280

IUPAC[(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCC1(C)CN(c2ccccc2)C(=O)[C@H]1OC(=O)[C@@H]1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C29H27NO3/c1-29(2)17-30(18-10-4-3-5-11-18)27(31)26(29)33-28(32)24-16-23-19-12-6-8-14-21(19)25(24)22-15-9-7-13-20(22)23/h3-15,23-26H,16-17H2,1-2H3/t23?,24-,25?,26-/m1/s1
InChIKeyLJQCICPMTOGJIE-OXCWCCTGSA-N
MW437.54 g/mol
LogP5.27
Rot. Bonds3

About [(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

[(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 1022280) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

Compound Name[(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
PubChem CID1022280
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name[(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCC1(C)CN(c2ccccc2)C(=O)[C@H]1OC(=O)[C@@H]1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C29H27NO3/c1-29(2)17-30(18-10-4-3-5-11-18)27(31)26(29)33-28(32)24-16-23-19-12-6-8-14-21(19)25(24)22-15-9-7-13-20(22)23/h3-15,23-26H,16-17H2,1-2H3/t23?,24-,25?,26-/m1/s1
InChIKeyLJQCICPMTOGJIE-OXCWCCTGSA-N
XLogP5.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The IUPAC name of [(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 1022280) is [(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.
What is the SMILES notation for [(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The canonical SMILES for [(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is CC1(C)CN(c2ccccc2)C(=O)[C@H]1OC(=O)[C@@H]1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of [(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The InChIKey is LJQCICPMTOGJIE-OXCWCCTGSA-N. The full InChI is InChI=1S/C29H27NO3/c1-29(2)17-30(18-10-4-3-5-11-18)27(31)26(29)33-28(32)24-16-23-19-12-6-8-14-21(19)25(24)22-15-9-7-13-20(22)23/h3-15,23-26H,16-17H2,1-2H3/t23?,24-,25?,26-/m1/s1.
What are the key properties of [(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
[(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 1022280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).