(8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one

C19H17N5O2 — CID 138459186

IUPAC(8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one
SMILESCOc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1C/C=C/C2
InChIInChI=1S/C19H17N5O2/c1-26-14-9-8-13-5-2-3-10-24-12-20-23-18(24)16-6-4-7-17(21-16)22-19(25)15(13)11-14/h2-4,6-9,11-12H,5,10H2,1H3,(H,21,22,25)/b3-2+
InChIKeyNTUJRXWAQFWUHT-NSCUHMNNSA-N
MW347.38 g/mol
LogP2.71
Rot. Bonds1

About (8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one

(8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one (PubChem CID 138459186) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is (8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one.

Molecular Properties

Compound Name(8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one
PubChem CID138459186
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name(8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one
SMILESCOc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1C/C=C/C2
InChIInChI=1S/C19H17N5O2/c1-26-14-9-8-13-5-2-3-10-24-12-20-23-18(24)16-6-4-7-17(21-16)22-19(25)15(13)11-14/h2-4,6-9,11-12H,5,10H2,1H3,(H,21,22,25)/b3-2+
InChIKeyNTUJRXWAQFWUHT-NSCUHMNNSA-N
XLogP2.71
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one?
The IUPAC name of (8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one (CID 138459186) is (8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one.
What is the SMILES notation for (8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one?
The canonical SMILES for (8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one is COc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1C/C=C/C2.
What is the InChIKey of (8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one?
The InChIKey is NTUJRXWAQFWUHT-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-26-14-9-8-13-5-2-3-10-24-12-20-23-18(24)16-6-4-7-17(21-16)22-19(25)15(13)11-14/h2-4,6-9,11-12H,5,10H2,1H3,(H,21,22,25)/b3-2+.
What are the key properties of (8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one?
(8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one has a molecular weight of 347.38 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-14-methoxy-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,8,11(16),12,14,19,21-nonaen-17-one is sourced from PubChem (CID 138459186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).