(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide

C29H33N3O4 — CID 90231117

IUPAC(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide
SMILESCc1ccc(O)cc1[C@@]12CC3=C(CC(C(N)=O)C(=O)N3)C[C@@]1(O)[C@H]1C(CN1CCc1ccccc1)C2
InChIInChI=1S/C29H33N3O4/c1-17-7-8-21(33)12-23(17)28-13-20-16-32(10-9-18-5-3-2-4-6-18)25(20)29(28,36)14-19-11-22(26(30)34)27(35)31-24(19)15-28/h2-8,12,20,22,25,33,36H,9-11,13-16H2,1H3,(H2,30,34)(H,31,35)/t20?,22?,25-,28-,29-/m1/s1
InChIKeyYTGJCDWGTBCFMT-NGQZSQLBSA-N
MW487.60 g/mol
LogP2.29
Rot. Bonds5

About (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide

(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide (PubChem CID 90231117) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide
PubChem CID90231117
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide
SMILESCc1ccc(O)cc1[C@@]12CC3=C(CC(C(N)=O)C(=O)N3)C[C@@]1(O)[C@H]1C(CN1CCc1ccccc1)C2
InChIInChI=1S/C29H33N3O4/c1-17-7-8-21(33)12-23(17)28-13-20-16-32(10-9-18-5-3-2-4-6-18)25(20)29(28,36)14-19-11-22(26(30)34)27(35)31-24(19)15-28/h2-8,12,20,22,25,33,36H,9-11,13-16H2,1H3,(H2,30,34)(H,31,35)/t20?,22?,25-,28-,29-/m1/s1
InChIKeyYTGJCDWGTBCFMT-NGQZSQLBSA-N
XLogP2.29
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide?
The IUPAC name of (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide (CID 90231117) is (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide.
What is the SMILES notation for (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide?
The canonical SMILES for (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide is Cc1ccc(O)cc1[C@@]12CC3=C(CC(C(N)=O)C(=O)N3)C[C@@]1(O)[C@H]1C(CN1CCc1ccccc1)C2.
What is the InChIKey of (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide?
The InChIKey is YTGJCDWGTBCFMT-NGQZSQLBSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-17-7-8-21(33)12-23(17)28-13-20-16-32(10-9-18-5-3-2-4-6-18)25(20)29(28,36)14-19-11-22(26(30)34)27(35)31-24(19)15-28/h2-8,12,20,22,25,33,36H,9-11,13-16H2,1H3,(H2,30,34)(H,31,35)/t20?,22?,25-,28-,29-/m1/s1.
What are the key properties of (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide?
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide is sourced from PubChem (CID 90231117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).