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]butanediamide

C42H40Cl2N8O4 — CID 25165123

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]butanediamide
SMILESCN(CCNC(=O)CCC(=O)NCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C42H40Cl2N8O4/c1-49(21-23-51-31-13-5-9-27-37(31)39(47-51)25-7-3-11-29(43)35(25)41(27)55)19-17-45-33(53)15-16-34(54)46-18-20-50(2)22-24-52-32-14-6-10-28-38(32)40(48-52)26-8-4-12-30(44)36(26)42(28)56/h3-14H,15-24H2,1-2H3,(H,45,53)(H,46,54)
InChIKeyLCYYYKXWTFZHIV-UHFFFAOYSA-N
MW791.74 g/mol
LogP5.69
Rot. Bonds15

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]butanediamide

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]butanediamide (PubChem CID 25165123) has the molecular formula C42H40Cl2N8O4 and a molecular weight of 791.74 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]butanediamide.

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]butanediamide
PubChem CID25165123
Molecular FormulaC42H40Cl2N8O4
Molecular Weight791.74 g/mol
Exact Mass790.25
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]butanediamide
SMILESCN(CCNC(=O)CCC(=O)NCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C42H40Cl2N8O4/c1-49(21-23-51-31-13-5-9-27-37(31)39(47-51)25-7-3-11-29(43)35(25)41(27)55)19-17-45-33(53)15-16-34(54)46-18-20-50(2)22-24-52-32-14-6-10-28-38(32)40(48-52)26-8-4-12-30(44)36(26)42(28)56/h3-14H,15-24H2,1-2H3,(H,45,53)(H,46,54)
InChIKeyLCYYYKXWTFZHIV-UHFFFAOYSA-N
XLogP5.69
TPSA134.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.74
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]butanediamide 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]butanediamide?
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]butanediamide (CID 25165123) 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]butanediamide.
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]butanediamide?
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]butanediamide is CN(CCNC(=O)CCC(=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]butanediamide?
The InChIKey is LCYYYKXWTFZHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40Cl2N8O4/c1-49(21-23-51-31-13-5-9-27-37(31)39(47-51)25-7-3-11-29(43)35(25)41(27)55)19-17-45-33(53)15-16-34(54)46-18-20-50(2)22-24-52-32-14-6-10-28-38(32)40(48-52)26-8-4-12-30(44)36(26)42(28)56/h3-14H,15-24H2,1-2H3,(H,45,53)(H,46,54).
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]butanediamide?
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]butanediamide has a molecular weight of 791.74 g/mol, XLogP of 5.69, 15 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]butanediamide is sourced from PubChem (CID 25165123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).