10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione

C26H25N5O3 — CID 166454297

IUPAC10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
SMILESCOc1ncccc1-c1cccc2nc3n(c12)CCCCCNC(=O)c1cccc(c1)C(=O)N3
InChIInChI=1S/C26H25N5O3/c1-34-25-20(11-7-14-28-25)19-10-6-12-21-22(19)31-15-4-2-3-13-27-23(32)17-8-5-9-18(16-17)24(33)30-26(31)29-21/h5-12,14,16H,2-4,13,15H2,1H3,(H,27,32)(H,29,30,33)
InChIKeyJBPYLRUZYHKGJT-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.27
Rot. Bonds2

About 10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione

10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione (PubChem CID 166454297) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione.

Molecular Properties

Compound Name10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
PubChem CID166454297
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
SMILESCOc1ncccc1-c1cccc2nc3n(c12)CCCCCNC(=O)c1cccc(c1)C(=O)N3
InChIInChI=1S/C26H25N5O3/c1-34-25-20(11-7-14-28-25)19-10-6-12-21-22(19)31-15-4-2-3-13-27-23(32)17-8-5-9-18(16-17)24(33)30-26(31)29-21/h5-12,14,16H,2-4,13,15H2,1H3,(H,27,32)(H,29,30,33)
InChIKeyJBPYLRUZYHKGJT-UHFFFAOYSA-N
XLogP4.27
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
The IUPAC name of 10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione (CID 166454297) is 10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione.
What is the SMILES notation for 10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
The canonical SMILES for 10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione is COc1ncccc1-c1cccc2nc3n(c12)CCCCCNC(=O)c1cccc(c1)C(=O)N3.
What is the InChIKey of 10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
The InChIKey is JBPYLRUZYHKGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-34-25-20(11-7-14-28-25)19-10-6-12-21-22(19)31-15-4-2-3-13-27-23(32)17-8-5-9-18(16-17)24(33)30-26(31)29-21/h5-12,14,16H,2-4,13,15H2,1H3,(H,27,32)(H,29,30,33).
What are the key properties of 10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione has a molecular weight of 455.52 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione is sourced from PubChem (CID 166454297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).