13-prop-2-enyl-17-[(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

C25H22N6O4 — CID 664399

IUPAC13-prop-2-enyl-17-[(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
SMILESC=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2N=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H22N6O4/c1-5-10-30-14-26-23-20(25(30)32)21-24(29-17-9-7-6-8-16(17)28-21)31(23)27-13-15-11-18(33-2)22(35-4)19(12-15)34-3/h5-9,11-14H,1,10H2,2-4H3
InChIKeyPHFMLTDKCKVKPG-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.39
Rot. Bonds7

About 13-prop-2-enyl-17-[(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-prop-2-enyl-17-[(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 664399) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 13-prop-2-enyl-17-[(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 Name13-prop-2-enyl-17-[(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 CID664399
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name13-prop-2-enyl-17-[(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
SMILESC=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2N=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H22N6O4/c1-5-10-30-14-26-23-20(25(30)32)21-24(29-17-9-7-6-8-16(17)28-21)31(23)27-13-15-11-18(33-2)22(35-4)19(12-15)34-3/h5-9,11-14H,1,10H2,2-4H3
InChIKeyPHFMLTDKCKVKPG-UHFFFAOYSA-N
XLogP3.39
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 13-prop-2-enyl-17-[(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 with MolForge

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Related Compounds

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
17-(benzylideneamino)-13-prop-2-enyl-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 2005345
17-[(E)-(4-methylphenyl)methylideneamino]-13-prop-2-enyl-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 6890401
17-[(3-chlorophenyl)methylideneamino]-13-prop-2-enyl-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 2025397
17-[(3-bromophenyl)methylideneamino]-13-prop-2-enyl-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 2019330
17-[(E)-benzylideneamino]-13-[2-(4-methoxyphenyl)ethyl]-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 6890029
17-[(2,3-dimethoxyphenyl)methylideneamino]-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
CID 135402474
17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-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 6890514
13-(2-methoxyethyl)-17-(pyridin-2-ylmethylideneamino)-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 2005493
17-(4-methylphenyl)-13-prop-2-enyl-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 659460
13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)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 6889897
2-propyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 1387491

Frequently Asked Questions

What is the IUPAC name of 13-prop-2-enyl-17-[(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-prop-2-enyl-17-[(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 664399) is 13-prop-2-enyl-17-[(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-prop-2-enyl-17-[(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-prop-2-enyl-17-[(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 C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2N=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 13-prop-2-enyl-17-[(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 PHFMLTDKCKVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-5-10-30-14-26-23-20(25(30)32)21-24(29-17-9-7-6-8-16(17)28-21)31(23)27-13-15-11-18(33-2)22(35-4)19(12-15)34-3/h5-9,11-14H,1,10H2,2-4H3.
What are the key properties of 13-prop-2-enyl-17-[(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-prop-2-enyl-17-[(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 470.49 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-prop-2-enyl-17-[(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 664399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).