(1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C33H30N4O6 — CID 6640782

IUPAC(1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)[C@@H]2c1ccc(OCCO)cc1
InChIInChI=1S/C33H30N4O6/c1-33-26(29(39)35(30(33)40)22-8-4-2-5-9-22)20-27-25(28(33)21-12-14-24(15-13-21)43-19-18-38)16-17-34-31(41)36(32(42)37(27)34)23-10-6-3-7-11-23/h2-16,26-28,38H,17-20H2,1H3/t26-,27+,28-,33+/m0/s1
InChIKeyIZYXJUDGMLMHOW-UUZIFAJNSA-N
MW578.63 g/mol
LogP3.04
Rot. Bonds6

About (1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640782) has the molecular formula C33H30N4O6 and a molecular weight of 578.63 g/mol. Its IUPAC name is (1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6640782
Molecular FormulaC33H30N4O6
Molecular Weight578.63 g/mol
Exact Mass578.22
IUPAC Name(1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)[C@@H]2c1ccc(OCCO)cc1
InChIInChI=1S/C33H30N4O6/c1-33-26(29(39)35(30(33)40)22-8-4-2-5-9-22)20-27-25(28(33)21-12-14-24(15-13-21)43-19-18-38)16-17-34-31(41)36(32(42)37(27)34)23-10-6-3-7-11-23/h2-16,26-28,38H,17-20H2,1H3/t26-,27+,28-,33+/m0/s1
InChIKeyIZYXJUDGMLMHOW-UUZIFAJNSA-N
XLogP3.04
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Related Compounds

(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-[4-(2-hydroxyethoxy)phenyl]-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640320
(1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640776
(1R,10S,11S,15R)-10-(4-hydroxy-3,5-dimethylphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640656
(2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641412
10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3669484
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659708
2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4048356
(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659698
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659703
(1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640818
(1R,10S,11S,15R)-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,11-dimethyl-13-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640691
2-(1-benzylpiperidin-4-yl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3676711

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640782) is (1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)[C@@H]2c1ccc(OCCO)cc1.
What is the InChIKey of (1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is IZYXJUDGMLMHOW-UUZIFAJNSA-N. The full InChI is InChI=1S/C33H30N4O6/c1-33-26(29(39)35(30(33)40)22-8-4-2-5-9-22)20-27-25(28(33)21-12-14-24(15-13-21)43-19-18-38)16-17-34-31(41)36(32(42)37(27)34)23-10-6-3-7-11-23/h2-16,26-28,38H,17-20H2,1H3/t26-,27+,28-,33+/m0/s1.
What are the key properties of (1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 578.63 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6640782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).