2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid

C37H37Cl2N5O5 — CID 146206650

IUPAC2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(CC(=O)O)C1
InChIInChI=1S/C37H37Cl2N5O5/c1-48-35-23(18-43-16-22(17-43)15-32(46)47)9-11-29(40-35)27-7-3-5-25(33(27)38)26-6-4-8-28(34(26)39)30-12-10-24(36(41-30)49-2)19-44-20-37(21-44)14-13-31(45)42-37/h3-12,22H,13-21H2,1-2H3,(H,42,45)(H,46,47)
InChIKeyHLLYQYPAJNHCEG-UHFFFAOYSA-N
MW702.64 g/mol
LogP6.17
Rot. Bonds11

About 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid

2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid (PubChem CID 146206650) has the molecular formula C37H37Cl2N5O5 and a molecular weight of 702.64 g/mol. Its IUPAC name is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
PubChem CID146206650
Molecular FormulaC37H37Cl2N5O5
Molecular Weight702.64 g/mol
Exact Mass701.22
IUPAC Name2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(CC(=O)O)C1
InChIInChI=1S/C37H37Cl2N5O5/c1-48-35-23(18-43-16-22(17-43)15-32(46)47)9-11-29(40-35)27-7-3-5-25(33(27)38)26-6-4-8-28(34(26)39)30-12-10-24(36(41-30)49-2)19-44-20-37(21-44)14-13-31(45)42-37/h3-12,22H,13-21H2,1-2H3,(H,42,45)(H,46,47)
InChIKeyHLLYQYPAJNHCEG-UHFFFAOYSA-N
XLogP6.17
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.64
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid (CID 146206650) is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?
The InChIKey is HLLYQYPAJNHCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37Cl2N5O5/c1-48-35-23(18-43-16-22(17-43)15-32(46)47)9-11-29(40-35)27-7-3-5-25(33(27)38)26-6-4-8-28(34(26)39)30-12-10-24(36(41-30)49-2)19-44-20-37(21-44)14-13-31(45)42-37/h3-12,22H,13-21H2,1-2H3,(H,42,45)(H,46,47).
What are the key properties of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?
2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid has a molecular weight of 702.64 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 146206650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).