9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one

C39H40Cl2N6O4 — CID 146206660

IUPAC9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5C6CCC5CC(=O)NC6)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C39H40Cl2N6O4/c1-50-37-23(19-46-21-39(22-46)16-15-33(48)45-39)9-13-31(43-37)29-7-3-5-27(35(29)40)28-6-4-8-30(36(28)41)32-14-10-24(38(44-32)51-2)20-47-25-11-12-26(47)18-42-34(49)17-25/h3-10,13-14,25-26H,11-12,15-22H2,1-2H3,(H,42,49)(H,45,48)
InChIKeyVVCCAEGZUOMVQJ-UHFFFAOYSA-N
MW727.69 g/mol
LogP6.12
Rot. Bonds9

About 9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one

9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 146206660) has the molecular formula C39H40Cl2N6O4 and a molecular weight of 727.69 g/mol. Its IUPAC name is 9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID146206660
Molecular FormulaC39H40Cl2N6O4
Molecular Weight727.69 g/mol
Exact Mass726.25
IUPAC Name9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5C6CCC5CC(=O)NC6)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C39H40Cl2N6O4/c1-50-37-23(19-46-21-39(22-46)16-15-33(48)45-39)9-13-31(43-37)29-7-3-5-27(35(29)40)28-6-4-8-30(36(28)41)32-14-10-24(38(44-32)51-2)20-47-25-11-12-26(47)18-42-34(49)17-25/h3-10,13-14,25-26H,11-12,15-22H2,1-2H3,(H,42,49)(H,45,48)
InChIKeyVVCCAEGZUOMVQJ-UHFFFAOYSA-N
XLogP6.12
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.69
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of 9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 146206660) is 9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for 9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for 9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5C6CCC5CC(=O)NC6)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1.
What is the InChIKey of 9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is VVCCAEGZUOMVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2N6O4/c1-50-37-23(19-46-21-39(22-46)16-15-33(48)45-39)9-13-31(43-37)29-7-3-5-27(35(29)40)28-6-4-8-30(36(28)41)32-14-10-24(38(44-32)51-2)20-47-25-11-12-26(47)18-42-34(49)17-25/h3-10,13-14,25-26H,11-12,15-22H2,1-2H3,(H,42,49)(H,45,48).
What are the key properties of 9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one?
9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 727.69 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[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]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 146206660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).