2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione

C30H31N5O3S — CID 14406774

About 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione

2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione (PubChem CID 14406774) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione
• PubChem CID: 14406774
• Molecular Formula: C30H31N5O3S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.21
• IUPAC Name: 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione
• SMILES: CCN(CC)CCn1nc2c3c(c(NCCN4C(=O)c5ccccc5C4=O)ccc31)Sc1cc(OC)ccc1-2
• InChI: InChI=1S/C30H31N5O3S/c1-4-33(5-2)16-17-35-24-13-12-23(31-14-15-34-29(36)20-8-6-7-9-21(20)30(34)37)28-26(24)27(32-35)22-11-10-19(38-3)18-25(22)39-28/h6-13,18,31H,4-5,14-17H2,1-3H3
• InChIKey: IMBLGGYIZSYMTJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione (CID 14406774) is 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione is CCN(CC)CCn1nc2c3c(c(NCCN4C(=O)c5ccccc5C4=O)ccc31)Sc1cc(OC)ccc1-2.

What is the InChIKey of 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione?

The InChIKey is IMBLGGYIZSYMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-4-33(5-2)16-17-35-24-13-12-23(31-14-15-34-29(36)20-8-6-7-9-21(20)30(34)37)28-26(24)27(32-35)22-11-10-19(38-3)18-25(22)39-28/h6-13,18,31H,4-5,14-17H2,1-3H3.

What are the key properties of 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione?

2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione has a molecular weight of 541.68 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 14406774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).