(4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone

C49H44N4O5 — CID 132567977

IUPAC(4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
SMILESC=CCCCOc1cc2cc(c1)C(=O)N[C@H](c1ccccc1)[C@@H](c1ccccc1)NC(=O)c1cccc(c1)C(=O)N[C@H](c1ccccc1)[C@@H](c1ccccc1)NC2=O
InChIInChI=1S/C49H44N4O5/c1-2-3-16-28-58-41-31-39-30-40(32-41)49(57)53-45(36-24-14-7-15-25-36)43(34-20-10-5-11-21-34)51-47(55)38-27-17-26-37(29-38)46(54)50-42(33-18-8-4-9-19-33)44(52-48(39)56)35-22-12-6-13-23-35/h2,4-15,17-27,29-32,42-45H,1,3,16,28H2,(H,50,54)(H,51,55)(H,52,56)(H,53,57)/t42-,43-,44-,45-/m1/s1
InChIKeyWPNNDRFRTUTDJY-XISJIPAJSA-N
MW768.91 g/mol
LogP8.63
Rot. Bonds9

About (4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone

(4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone (PubChem CID 132567977) has the molecular formula C49H44N4O5 and a molecular weight of 768.91 g/mol. Its IUPAC name is (4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone.

Molecular Properties

Compound Name(4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
PubChem CID132567977
Molecular FormulaC49H44N4O5
Molecular Weight768.91 g/mol
Exact Mass768.33
IUPAC Name(4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
SMILESC=CCCCOc1cc2cc(c1)C(=O)N[C@H](c1ccccc1)[C@@H](c1ccccc1)NC(=O)c1cccc(c1)C(=O)N[C@H](c1ccccc1)[C@@H](c1ccccc1)NC2=O
InChIInChI=1S/C49H44N4O5/c1-2-3-16-28-58-41-31-39-30-40(32-41)49(57)53-45(36-24-14-7-15-25-36)43(34-20-10-5-11-21-34)51-47(55)38-27-17-26-37(29-38)46(54)50-42(33-18-8-4-9-19-33)44(52-48(39)56)35-22-12-6-13-23-35/h2,4-15,17-27,29-32,42-45H,1,3,16,28H2,(H,50,54)(H,51,55)(H,52,56)(H,53,57)/t42-,43-,44-,45-/m1/s1
InChIKeyWPNNDRFRTUTDJY-XISJIPAJSA-N
XLogP8.63
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 58.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone with MolForge

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Related Compounds

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Ncl-1
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CID 71520763
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CID 2981484
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3-methoxy-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
CID 28918445
N1-((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-phenylbutan-2-yl)-5-methyl-N3,N3-dipropylisophthalamide
CID 44426031
N1-{(1S,2R)-1-Benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl)-N3,N3-dipropyl-1,3,5-benzenetricarboxamide
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Frequently Asked Questions

What is the IUPAC name of (4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone?
The IUPAC name of (4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone (CID 132567977) is (4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone.
What is the SMILES notation for (4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone?
The canonical SMILES for (4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone is C=CCCCOc1cc2cc(c1)C(=O)N[C@H](c1ccccc1)[C@@H](c1ccccc1)NC(=O)c1cccc(c1)C(=O)N[C@H](c1ccccc1)[C@@H](c1ccccc1)NC2=O.
What is the InChIKey of (4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone?
The InChIKey is WPNNDRFRTUTDJY-XISJIPAJSA-N. The full InChI is InChI=1S/C49H44N4O5/c1-2-3-16-28-58-41-31-39-30-40(32-41)49(57)53-45(36-24-14-7-15-25-36)43(34-20-10-5-11-21-34)51-47(55)38-27-17-26-37(29-38)46(54)50-42(33-18-8-4-9-19-33)44(52-48(39)56)35-22-12-6-13-23-35/h2,4-15,17-27,29-32,42-45H,1,3,16,28H2,(H,50,54)(H,51,55)(H,52,56)(H,53,57)/t42-,43-,44-,45-/m1/s1.
What are the key properties of (4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone?
(4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone has a molecular weight of 768.91 g/mol, XLogP of 8.63, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,15R,16R)-10-pent-4-enoxy-4,5,15,16-tetraphenyl-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone is sourced from PubChem (CID 132567977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).