21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione

C27H12N6O3 — CID 71114107

IUPAC21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
SMILESO=C1c2ccc3c(=O)n4c5nc6ccccc6nc5nc4c4ccc(c2c34)C(=O)N1c1ccccn1
InChIInChI=1S/C27H12N6O3/c34-25-15-9-8-13-20-14(10-11-16(21(15)20)26(35)32(25)19-7-3-4-12-28-19)27(36)33-23(13)31-22-24(33)30-18-6-2-1-5-17(18)29-22/h1-12H
InChIKeyBFDVSIGJEREPRY-UHFFFAOYSA-N
MW468.43 g/mol
LogP3.73
Rot. Bonds1

About 21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione

21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione (PubChem CID 71114107) has the molecular formula C27H12N6O3 and a molecular weight of 468.43 g/mol. Its IUPAC name is 21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione.

Molecular Properties

Compound Name21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
PubChem CID71114107
Molecular FormulaC27H12N6O3
Molecular Weight468.43 g/mol
Exact Mass468.10
IUPAC Name21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
SMILESO=C1c2ccc3c(=O)n4c5nc6ccccc6nc5nc4c4ccc(c2c34)C(=O)N1c1ccccn1
InChIInChI=1S/C27H12N6O3/c34-25-15-9-8-13-20-14(10-11-16(21(15)20)26(35)32(25)19-7-3-4-12-28-19)27(36)33-23(13)31-22-24(33)30-18-6-2-1-5-17(18)29-22/h1-12H
InChIKeyBFDVSIGJEREPRY-UHFFFAOYSA-N
XLogP3.73
TPSA110.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
The IUPAC name of 21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione (CID 71114107) is 21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione.
What is the SMILES notation for 21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
The canonical SMILES for 21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione is O=C1c2ccc3c(=O)n4c5nc6ccccc6nc5nc4c4ccc(c2c34)C(=O)N1c1ccccn1.
What is the InChIKey of 21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
The InChIKey is BFDVSIGJEREPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12N6O3/c34-25-15-9-8-13-20-14(10-11-16(21(15)20)26(35)32(25)19-7-3-4-12-28-19)27(36)33-23(13)31-22-24(33)30-18-6-2-1-5-17(18)29-22/h1-12H.
What are the key properties of 21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione has a molecular weight of 468.43 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione is sourced from PubChem (CID 71114107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).