2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C38H38Cl2N6O4 — CID 139416229

IUPAC2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C38H38Cl2N6O4/c1-49-31-11-23(9-10-24(31)15-45-19-37(20-45)12-32(47)42-17-37)25-5-3-6-26(34(25)39)27-7-4-8-28(35(27)40)29-14-41-30(36(44-29)50-2)16-46-21-38(22-46)13-33(48)43-18-38/h3-11,14H,12-13,15-22H2,1-2H3,(H,42,47)(H,43,48)
InChIKeyNBJKHDRMKXMUBM-UHFFFAOYSA-N
MW713.67 g/mol
LogP5.45
Rot. Bonds9

About 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 139416229) has the molecular formula C38H38Cl2N6O4 and a molecular weight of 713.67 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
PubChem CID139416229
Molecular FormulaC38H38Cl2N6O4
Molecular Weight713.67 g/mol
Exact Mass712.23
IUPAC Name2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C38H38Cl2N6O4/c1-49-31-11-23(9-10-24(31)15-45-19-37(20-45)12-32(47)42-17-37)25-5-3-6-26(34(25)39)27-7-4-8-28(35(27)40)29-14-41-30(36(44-29)50-2)16-46-21-38(22-46)13-33(48)43-18-38/h3-11,14H,12-13,15-22H2,1-2H3,(H,42,47)(H,43,48)
InChIKeyNBJKHDRMKXMUBM-UHFFFAOYSA-N
XLogP5.45
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 139416229) is 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1cc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1.
What is the InChIKey of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is NBJKHDRMKXMUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2N6O4/c1-49-31-11-23(9-10-24(31)15-45-19-37(20-45)12-32(47)42-17-37)25-5-3-6-26(34(25)39)27-7-4-8-28(35(27)40)29-14-41-30(36(44-29)50-2)16-46-21-38(22-46)13-33(48)43-18-38/h3-11,14H,12-13,15-22H2,1-2H3,(H,42,47)(H,43,48).
What are the key properties of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 713.67 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139416229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).