13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

About 13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 6890214) has the molecular formula C25H24N6O5 and a molecular weight of 488.50 g/mol. Its IUPAC name is 13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name	13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID	6890214
Molecular Formula	C25H24N6O5
Molecular Weight	488.50 g/mol
Exact Mass	488.18
IUPAC Name	13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILES	COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cc(OC)c(OC)c(OC)c1
InChI	InChI=1S/C25H24N6O5/c1-33-10-9-30-14-26-23-20(25(30)32)21-24(29-17-8-6-5-7-16(17)28-21)31(23)27-13-15-11-18(34-2)22(36-4)19(12-15)35-3/h5-8,11-14H,9-10H2,1-4H3/b27-13+
InChIKey	RLBMTOYDSDSGCP-UVHMKAGCSA-N
XLogP	2.85
TPSA	114.88 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The IUPAC name of 13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 6890214) is 13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

What is the SMILES notation for 13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The canonical SMILES for 13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of 13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The InChIKey is RLBMTOYDSDSGCP-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H24N6O5/c1-33-10-9-30-14-26-23-20(25(30)32)21-24(29-17-8-6-5-7-16(17)28-21)31(23)27-13-15-11-18(34-2)22(36-4)19(12-15)35-3/h5-8,11-14H,9-10H2,1-4H3/b27-13+.

What are the key properties of 13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 488.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 6890214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).