4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline

C37H36Cl3N7 — CID 10747137

IUPAC4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline
SMILESClc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1
InChIInChI=1S/C37H36Cl3N7/c38-26-3-6-29-32(23-26)42-13-9-35(29)45-18-2-19-47(37-11-15-44-34-25-28(40)5-8-31(34)37)22-21-46(17-1-12-41-16-20-45)36-10-14-43-33-24-27(39)4-7-30(33)36/h3-11,13-15,23-25,41H,1-2,12,16-22H2
InChIKeyPJQGKBGMEBLEMM-UHFFFAOYSA-N
MW685.10 g/mol
LogP8.49
Rot. Bonds3

About 4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline

4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline (PubChem CID 10747137) has the molecular formula C37H36Cl3N7 and a molecular weight of 685.10 g/mol. Its IUPAC name is 4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline.

Molecular Properties

Compound Name4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline
PubChem CID10747137
Molecular FormulaC37H36Cl3N7
Molecular Weight685.10 g/mol
Exact Mass683.21
IUPAC Name4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline
SMILESClc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1
InChIInChI=1S/C37H36Cl3N7/c38-26-3-6-29-32(23-26)42-13-9-35(29)45-18-2-19-47(37-11-15-44-34-25-28(40)5-8-31(34)37)22-21-46(17-1-12-41-16-20-45)36-10-14-43-33-24-27(39)4-7-30(33)36/h3-11,13-15,23-25,41H,1-2,12,16-22H2
InChIKeyPJQGKBGMEBLEMM-UHFFFAOYSA-N
XLogP8.49
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.10
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline?
The IUPAC name of 4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline (CID 10747137) is 4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline.
What is the SMILES notation for 4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline?
The canonical SMILES for 4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline is Clc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1.
What is the InChIKey of 4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline?
The InChIKey is PJQGKBGMEBLEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl3N7/c38-26-3-6-29-32(23-26)42-13-9-35(29)45-18-2-19-47(37-11-15-44-34-25-28(40)5-8-31(34)37)22-21-46(17-1-12-41-16-20-45)36-10-14-43-33-24-27(39)4-7-30(33)36/h3-11,13-15,23-25,41H,1-2,12,16-22H2.
What are the key properties of 4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline?
4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline has a molecular weight of 685.10 g/mol, XLogP of 8.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline is sourced from PubChem (CID 10747137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).