(9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one

C20H19N5O2 — CID 138458369

IUPAC(9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one
SMILESCOc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CC/C=C/C2
InChIInChI=1S/C20H19N5O2/c1-27-15-10-9-14-6-3-2-4-11-25-13-21-24-19(25)17-7-5-8-18(22-17)23-20(26)16(14)12-15/h2-3,5,7-10,12-13H,4,6,11H2,1H3,(H,22,23,26)/b3-2+
InChIKeySARLQRMWFGPVDS-NSCUHMNNSA-N
MW361.41 g/mol
LogP3.10
Rot. Bonds1

About (9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one

(9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one (PubChem CID 138458369) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is (9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one.

Molecular Properties

Compound Name(9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one
PubChem CID138458369
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name(9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one
SMILESCOc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CC/C=C/C2
InChIInChI=1S/C20H19N5O2/c1-27-15-10-9-14-6-3-2-4-11-25-13-21-24-19(25)17-7-5-8-18(22-17)23-20(26)16(14)12-15/h2-3,5,7-10,12-13H,4,6,11H2,1H3,(H,22,23,26)/b3-2+
InChIKeySARLQRMWFGPVDS-NSCUHMNNSA-N
XLogP3.10
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one?
The IUPAC name of (9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one (CID 138458369) is (9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one.
What is the SMILES notation for (9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one?
The canonical SMILES for (9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one is COc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CC/C=C/C2.
What is the InChIKey of (9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one?
The InChIKey is SARLQRMWFGPVDS-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-27-15-10-9-14-6-3-2-4-11-25-13-21-24-19(25)17-7-5-8-18(22-17)23-20(26)16(14)12-15/h2-3,5,7-10,12-13H,4,6,11H2,1H3,(H,22,23,26)/b3-2+.
What are the key properties of (9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one?
(9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one has a molecular weight of 361.41 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaen-18-one is sourced from PubChem (CID 138458369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).