(1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione

C43H27NO3 — CID 15426014

About (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione

(1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione (PubChem CID 15426014) has the molecular formula C43H27NO3 and a molecular weight of 605.69 g/mol. Its IUPAC name is (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione.

Molecular Properties

• Compound Name: (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
• PubChem CID: 15426014
• Molecular Formula: C43H27NO3
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.20
• IUPAC Name: (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1cccc3ccccc13)[C@@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C43H27NO3/c45-39-37-38(40(46)44(39)34-25-13-15-26-14-7-8-20-29(26)34)43(28-18-5-2-6-19-28)36-33-24-12-10-22-31(33)30-21-9-11-23-32(30)35(36)42(37,41(43)47)27-16-3-1-4-17-27/h1-25,37-38H/t37-,38+,42+,43-
• InChIKey: KKEDGTWHZZXPEH-MJELNUJVSA-N
• XLogP: 8.12
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?

The IUPAC name of (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione (CID 15426014) is (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione.

What is the SMILES notation for (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?

The canonical SMILES for (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione is O=C1[C@@H]2[C@H](C(=O)N1c1cccc3ccccc13)[C@@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21.

What is the InChIKey of (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?

The InChIKey is KKEDGTWHZZXPEH-MJELNUJVSA-N. The full InChI is InChI=1S/C43H27NO3/c45-39-37-38(40(46)44(39)34-25-13-15-26-14-7-8-20-29(26)34)43(28-18-5-2-6-19-28)36-33-24-12-10-22-31(33)30-21-9-11-23-32(30)35(36)42(37,41(43)47)27-16-3-1-4-17-27/h1-25,37-38H/t37-,38+,42+,43-.

What are the key properties of (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?

(1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione has a molecular weight of 605.69 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione is sourced from PubChem (CID 15426014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).