N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide

C39H31N3O6 — CID 101450604

IUPACN-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
SMILESCOc1ccc(C2=CC3(NC(=O)c4ccccc4)[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C2(C)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C39H31N3O6/c1-38-28(23-18-20-27(48-2)21-19-23)22-39(40-33(43)24-12-6-3-7-13-24,31-29(38)34(44)41(36(31)46)25-14-8-4-9-15-25)32-30(38)35(45)42(37(32)47)26-16-10-5-11-17-26/h3-22,29-32H,1-2H3,(H,40,43)/t29-,30+,31+,32-,38?,39?
InChIKeyXFHXBDMGQQWZAS-PCVPHCEMSA-N
MW637.69 g/mol
LogP4.89
Rot. Bonds6

About N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide

N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide (PubChem CID 101450604) has the molecular formula C39H31N3O6 and a molecular weight of 637.69 g/mol. Its IUPAC name is N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
PubChem CID101450604
Molecular FormulaC39H31N3O6
Molecular Weight637.69 g/mol
Exact Mass637.22
IUPAC NameN-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
SMILESCOc1ccc(C2=CC3(NC(=O)c4ccccc4)[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C2(C)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C39H31N3O6/c1-38-28(23-18-20-27(48-2)21-19-23)22-39(40-33(43)24-12-6-3-7-13-24,31-29(38)34(44)41(36(31)46)25-14-8-4-9-15-25)32-30(38)35(45)42(37(32)47)26-16-10-5-11-17-26/h3-22,29-32H,1-2H3,(H,40,43)/t29-,30+,31+,32-,38?,39?
InChIKeyXFHXBDMGQQWZAS-PCVPHCEMSA-N
XLogP4.89
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.69
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide with MolForge

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Related Compounds

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CID 99651334
N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide
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CID 101099996
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CID 25255130
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CID 100911214
(1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile
CID 101249053
(1R,2R,6R,7R)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 100887064
(1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
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(1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98068704

Frequently Asked Questions

What is the IUPAC name of N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The IUPAC name of N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide (CID 101450604) is N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide.
What is the SMILES notation for N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The canonical SMILES for N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide is COc1ccc(C2=CC3(NC(=O)c4ccccc4)[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C2(C)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The InChIKey is XFHXBDMGQQWZAS-PCVPHCEMSA-N. The full InChI is InChI=1S/C39H31N3O6/c1-38-28(23-18-20-27(48-2)21-19-23)22-39(40-33(43)24-12-6-3-7-13-24,31-29(38)34(44)41(36(31)46)25-14-8-4-9-15-25)32-30(38)35(45)42(37(32)47)26-16-10-5-11-17-26/h3-22,29-32H,1-2H3,(H,40,43)/t29-,30+,31+,32-,38?,39?.
What are the key properties of N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide has a molecular weight of 637.69 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide is sourced from PubChem (CID 101450604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).