8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione

About 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione

8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione (PubChem CID 178028681) has the molecular formula C31H34F2N6O6S and a molecular weight of 656.71 g/mol. Its IUPAC name is 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione.

Molecular Properties

Compound Name	8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione
PubChem CID	178028681
Molecular Formula	C31H34F2N6O6S
Molecular Weight	656.71 g/mol
Exact Mass	656.22
IUPAC Name	8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione
SMILES	Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc3c(cc1-2)C(S(C)(=O)=O)CCN(CCOCCOCCN)C3=O
InChI	InChI=1S/C31H34F2N6O6S/c1-37-17-23-20-12-21-22(30(40)38(5-3-26(21)46(2,42)43)6-8-45-10-9-44-7-4-34)13-25(20)39(29-24(33)11-19(32)15-36-29)16-18-14-35-28(27(18)23)31(37)41/h11-15,17,26,35H,3-10,16,34H2,1-2H3
InChIKey	OTDWUGHGLDPNOX-UHFFFAOYSA-N
XLogP	2.78
TPSA	152.85 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.71
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione?

The IUPAC name of 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione (CID 178028681) is 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione.

What is the SMILES notation for 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione?

The canonical SMILES for 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione is Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc3c(cc1-2)C(S(C)(=O)=O)CCN(CCOCCOCCN)C3=O.

What is the InChIKey of 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione?

The InChIKey is OTDWUGHGLDPNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O6S/c1-37-17-23-20-12-21-22(30(40)38(5-3-26(21)46(2,42)43)6-8-45-10-9-44-7-4-34)13-25(20)39(29-24(33)11-19(32)15-36-29)16-18-14-35-28(27(18)23)31(37)41/h11-15,17,26,35H,3-10,16,34H2,1-2H3.

What are the key properties of 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione?

8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione has a molecular weight of 656.71 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione is sourced from PubChem (CID 178028681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).