N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide

C41H38Cl2N8O4 — CID 25164923

IUPACN,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide
SMILESCN(CCNC(=O)CC(=O)NCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C41H38Cl2N8O4/c1-48(19-21-50-30-13-5-9-26-36(30)38(46-50)24-7-3-11-28(42)34(24)40(26)54)17-15-44-32(52)23-33(53)45-16-18-49(2)20-22-51-31-14-6-10-27-37(31)39(47-51)25-8-4-12-29(43)35(25)41(27)55/h3-14H,15-23H2,1-2H3,(H,44,52)(H,45,53)
InChIKeyJTGUYKKQPOUVPJ-UHFFFAOYSA-N
MW777.71 g/mol
LogP5.30
Rot. Bonds14

About N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide

N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide (PubChem CID 25164923) has the molecular formula C41H38Cl2N8O4 and a molecular weight of 777.71 g/mol. Its IUPAC name is N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide
PubChem CID25164923
Molecular FormulaC41H38Cl2N8O4
Molecular Weight777.71 g/mol
Exact Mass776.24
IUPAC NameN,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide
SMILESCN(CCNC(=O)CC(=O)NCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C41H38Cl2N8O4/c1-48(19-21-50-30-13-5-9-26-36(30)38(46-50)24-7-3-11-28(42)34(24)40(26)54)17-15-44-32(52)23-33(53)45-16-18-49(2)20-22-51-31-14-6-10-27-37(31)39(47-51)25-8-4-12-29(43)35(25)41(27)55/h3-14H,15-23H2,1-2H3,(H,44,52)(H,45,53)
InChIKeyJTGUYKKQPOUVPJ-UHFFFAOYSA-N
XLogP5.30
TPSA134.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.71
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide?
The IUPAC name of N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide (CID 25164923) is N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide.
What is the SMILES notation for N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide?
The canonical SMILES for N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide is CN(CCNC(=O)CC(=O)NCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2.
What is the InChIKey of N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide?
The InChIKey is JTGUYKKQPOUVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38Cl2N8O4/c1-48(19-21-50-30-13-5-9-26-36(30)38(46-50)24-7-3-11-28(42)34(24)40(26)54)17-15-44-32(52)23-33(53)45-16-18-49(2)20-22-51-31-14-6-10-27-37(31)39(47-51)25-8-4-12-29(43)35(25)41(27)55/h3-14H,15-23H2,1-2H3,(H,44,52)(H,45,53).
What are the key properties of N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide?
N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide has a molecular weight of 777.71 g/mol, XLogP of 5.30, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]propanediamide is sourced from PubChem (CID 25164923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).