CID 102490932

C47H43Cl2N3O5 — CID 102490932

IUPAC—
SMILESCOc1ccc(C2C(c3c(Cl)cccc3Cl)=NOC23CC(Cc2ccccc2)CC2(C3=O)C(c3ccc(OC)cc3)CN(C)C23C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C47H43Cl2N3O5/c1-51-28-36(31-17-21-33(55-3)22-18-31)45(47(51)35-13-8-9-16-39(35)52(2)44(47)54)26-30(25-29-11-6-5-7-12-29)27-46(43(45)53)41(32-19-23-34(56-4)24-20-32)42(50-57-46)40-37(48)14-10-15-38(40)49/h5-24,30,36,41H,25-28H2,1-4H3
InChIKeyCHJHMXHFRKAEIW-UHFFFAOYSA-N
MW800.78 g/mol
LogP9.08
Rot. Bonds7

About CID 102490932

CID 102490932 (PubChem CID 102490932) has the molecular formula C47H43Cl2N3O5 and a molecular weight of 800.78 g/mol.

Molecular Properties

Compound NameCID 102490932
PubChem CID102490932
Molecular FormulaC47H43Cl2N3O5
Molecular Weight800.78 g/mol
Exact Mass799.26
IUPAC Name—
SMILESCOc1ccc(C2C(c3c(Cl)cccc3Cl)=NOC23CC(Cc2ccccc2)CC2(C3=O)C(c3ccc(OC)cc3)CN(C)C23C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C47H43Cl2N3O5/c1-51-28-36(31-17-21-33(55-3)22-18-31)45(47(51)35-13-8-9-16-39(35)52(2)44(47)54)26-30(25-29-11-6-5-7-12-29)27-46(43(45)53)41(32-19-23-34(56-4)24-20-32)42(50-57-46)40-37(48)14-10-15-38(40)49/h5-24,30,36,41H,25-28H2,1-4H3
InChIKeyCHJHMXHFRKAEIW-UHFFFAOYSA-N
XLogP9.08
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.78
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 102490932?
The IUPAC name of CID 102490932 (CID 102490932) is not available.
What is the SMILES notation for CID 102490932?
The canonical SMILES for CID 102490932 is COc1ccc(C2C(c3c(Cl)cccc3Cl)=NOC23CC(Cc2ccccc2)CC2(C3=O)C(c3ccc(OC)cc3)CN(C)C23C(=O)N(C)c2ccccc23)cc1.
What is the InChIKey of CID 102490932?
The InChIKey is CHJHMXHFRKAEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43Cl2N3O5/c1-51-28-36(31-17-21-33(55-3)22-18-31)45(47(51)35-13-8-9-16-39(35)52(2)44(47)54)26-30(25-29-11-6-5-7-12-29)27-46(43(45)53)41(32-19-23-34(56-4)24-20-32)42(50-57-46)40-37(48)14-10-15-38(40)49/h5-24,30,36,41H,25-28H2,1-4H3.
What are the key properties of CID 102490932?
CID 102490932 has a molecular weight of 800.78 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102490932 is sourced from PubChem (CID 102490932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).