(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

C38H31ClN4O6 — CID 6640320

IUPAC(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
SMILESO=C1[C@@H]2C[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)[C@H](c3ccc(OCCO)cc3)[C@]2(c2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C38H31ClN4O6/c39-26-10-7-13-28(22-26)41-34(45)31-23-32-30(18-19-40-36(47)42(37(48)43(32)40)27-11-5-2-6-12-27)33(24-14-16-29(17-15-24)49-21-20-44)38(31,35(41)46)25-8-3-1-4-9-25/h1-18,22,31-33,44H,19-21,23H2/t31-,32+,33-,38+/m0/s1
InChIKeyMNRQGDUBPNGRIF-AEBZVMFJSA-N
MW675.14 g/mol
LogP4.62
Rot. Bonds7

About (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

(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 (PubChem CID 6640320) has the molecular formula C38H31ClN4O6 and a molecular weight of 675.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640320
Molecular FormulaC38H31ClN4O6
Molecular Weight675.14 g/mol
Exact Mass674.19
IUPAC Name(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
SMILESO=C1[C@@H]2C[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)[C@H](c3ccc(OCCO)cc3)[C@]2(c2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C38H31ClN4O6/c39-26-10-7-13-28(22-26)41-34(45)31-23-32-30(18-19-40-36(47)42(37(48)43(32)40)27-11-5-2-6-12-27)33(24-14-16-29(17-15-24)49-21-20-44)38(31,35(41)46)25-8-3-1-4-9-25/h1-18,22,31-33,44H,19-21,23H2/t31-,32+,33-,38+/m0/s1
InChIKeyMNRQGDUBPNGRIF-AEBZVMFJSA-N
XLogP4.62
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.14
LogP ≤ 54.62
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)-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 with MolForge

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Related Compounds

13-(3-chlorophenyl)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 5197046
(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640230
(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
13-(3-chlorophenyl)-10-(4-hydroxy-2-methoxyphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3374760
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653857
(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640229
8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4135929
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653867
(1R,10R,11S,15R)-13-(3-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640127
(1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-13-(3-chlorophenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640271
8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4548937
8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5240139

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2C[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)[C@H](c3ccc(OCCO)cc3)[C@]2(c2ccccc2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (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?
The InChIKey is MNRQGDUBPNGRIF-AEBZVMFJSA-N. The full InChI is InChI=1S/C38H31ClN4O6/c39-26-10-7-13-28(22-26)41-34(45)31-23-32-30(18-19-40-36(47)42(37(48)43(32)40)27-11-5-2-6-12-27)33(24-14-16-29(17-15-24)49-21-20-44)38(31,35(41)46)25-8-3-1-4-9-25/h1-18,22,31-33,44H,19-21,23H2/t31-,32+,33-,38+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 675.14 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6640320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).