2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone

C32H36N4O5 — CID 123520239

About 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone

2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone (PubChem CID 123520239) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
• PubChem CID: 123520239
• Molecular Formula: C32H36N4O5
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.27
• IUPAC Name: 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
• SMILES: COc1c(N2CCOCC2)cc(C(=O)Cn2cc3cc4c(cc3c2N)OCc2ccncc2CO4)cc1C(C)(C)C
• InChI: InChI=1S/C32H36N4O5/c1-32(2,3)25-11-21(12-26(30(25)38-4)35-7-9-39-10-8-35)27(37)17-36-16-22-13-28-29(14-24(22)31(36)33)40-18-20-5-6-34-15-23(20)19-41-28/h5-6,11-16H,7-10,17-19,33H2,1-4H3
• InChIKey: HXLHIHYQJOQGLB-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The IUPAC name of 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone (CID 123520239) is 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone.

What is the SMILES notation for 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The canonical SMILES for 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone is COc1c(N2CCOCC2)cc(C(=O)Cn2cc3cc4c(cc3c2N)OCc2ccncc2CO4)cc1C(C)(C)C.

What is the InChIKey of 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The InChIKey is HXLHIHYQJOQGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-32(2,3)25-11-21(12-26(30(25)38-4)35-7-9-39-10-8-35)27(37)17-36-16-22-13-28-29(14-24(22)31(36)33)40-18-20-5-6-34-15-23(20)19-41-28/h5-6,11-16H,7-10,17-19,33H2,1-4H3.

What are the key properties of 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone has a molecular weight of 556.66 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(15-amino-2,11-dioxa-6,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),4(9),5,7,12,14,17-heptaen-16-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone is sourced from PubChem (CID 123520239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).