3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione

C30H26Cl2N6O4 — CID 10258099

IUPAC3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione
SMILESO=C1c2cccc3nc(Cl)cc(c23)C(=O)N1CCNCCCCNCCN1C(=O)c2cccc3nc(Cl)cc(c23)C1=O
InChIInChI=1S/C30H26Cl2N6O4/c31-23-15-19-25-17(5-3-7-21(25)35-23)27(39)37(29(19)41)13-11-33-9-1-2-10-34-12-14-38-28(40)18-6-4-8-22-26(18)20(30(38)42)16-24(32)36-22/h3-8,15-16,33-34H,1-2,9-14H2
InChIKeyXAPSDQONRKOJGY-UHFFFAOYSA-N
MW605.48 g/mol
LogP3.94
Rot. Bonds11

About 3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione

3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione (PubChem CID 10258099) has the molecular formula C30H26Cl2N6O4 and a molecular weight of 605.48 g/mol. Its IUPAC name is 3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione.

Molecular Properties

Compound Name3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione
PubChem CID10258099
Molecular FormulaC30H26Cl2N6O4
Molecular Weight605.48 g/mol
Exact Mass604.14
IUPAC Name3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione
SMILESO=C1c2cccc3nc(Cl)cc(c23)C(=O)N1CCNCCCCNCCN1C(=O)c2cccc3nc(Cl)cc(c23)C1=O
InChIInChI=1S/C30H26Cl2N6O4/c31-23-15-19-25-17(5-3-7-21(25)35-23)27(39)37(29(19)41)13-11-33-9-1-2-10-34-12-14-38-28(40)18-6-4-8-22-26(18)20(30(38)42)16-24(32)36-22/h3-8,15-16,33-34H,1-2,9-14H2
InChIKeyXAPSDQONRKOJGY-UHFFFAOYSA-N
XLogP3.94
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione?
The IUPAC name of 3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione (CID 10258099) is 3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione.
What is the SMILES notation for 3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione?
The canonical SMILES for 3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione is O=C1c2cccc3nc(Cl)cc(c23)C(=O)N1CCNCCCCNCCN1C(=O)c2cccc3nc(Cl)cc(c23)C1=O.
What is the InChIKey of 3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione?
The InChIKey is XAPSDQONRKOJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6O4/c31-23-15-19-25-17(5-3-7-21(25)35-23)27(39)37(29(19)41)13-11-33-9-1-2-10-34-12-14-38-28(40)18-6-4-8-22-26(18)20(30(38)42)16-24(32)36-22/h3-8,15-16,33-34H,1-2,9-14H2.
What are the key properties of 3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione?
3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione has a molecular weight of 605.48 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[2-[4-[2-(3-chloro-6,8-dioxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-7-yl)ethylamino]butylamino]ethyl]-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione is sourced from PubChem (CID 10258099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).