15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

C39H31N3O4 — CID 21460423

IUPAC15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
SMILESNC(CCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O)CCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O
InChIInChI=1S/C39H31N3O4/c40-27(13-7-19-41-36(43)30-17-5-11-25-21-23-9-1-3-15-28(23)34(32(25)30)38(41)45)14-8-20-42-37(44)31-18-6-12-26-22-24-10-2-4-16-29(24)35(33(26)31)39(42)46/h1-6,9-12,15-18,21-22,27H,7-8,13-14,19-20,40H2
InChIKeyNXISXHBEJMOSPZ-UHFFFAOYSA-N
MW605.69 g/mol
LogP7.08
Rot. Bonds8

About 15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (PubChem CID 21460423) has the molecular formula C39H31N3O4 and a molecular weight of 605.69 g/mol. Its IUPAC name is 15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.

Molecular Properties

Compound Name15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
PubChem CID21460423
Molecular FormulaC39H31N3O4
Molecular Weight605.69 g/mol
Exact Mass605.23
IUPAC Name15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
SMILESNC(CCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O)CCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O
InChIInChI=1S/C39H31N3O4/c40-27(13-7-19-41-36(43)30-17-5-11-25-21-23-9-1-3-15-28(23)34(32(25)30)38(41)45)14-8-20-42-37(44)31-18-6-12-26-22-24-10-2-4-16-29(24)35(33(26)31)39(42)46/h1-6,9-12,15-18,21-22,27H,7-8,13-14,19-20,40H2
InChIKeyNXISXHBEJMOSPZ-UHFFFAOYSA-N
XLogP7.08
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.69
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The IUPAC name of 15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (CID 21460423) is 15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.
What is the SMILES notation for 15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The canonical SMILES for 15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is NC(CCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O)CCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O.
What is the InChIKey of 15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The InChIKey is NXISXHBEJMOSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N3O4/c40-27(13-7-19-41-36(43)30-17-5-11-25-21-23-9-1-3-15-28(23)34(32(25)30)38(41)45)14-8-20-42-37(44)31-18-6-12-26-22-24-10-2-4-16-29(24)35(33(26)31)39(42)46/h1-6,9-12,15-18,21-22,27H,7-8,13-14,19-20,40H2.
What are the key properties of 15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione has a molecular weight of 605.69 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-amino-7-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)heptyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is sourced from PubChem (CID 21460423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).