2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one

C40H42Cl2N6O4 — CID 170696661

IUPAC2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(CCNC6=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CC2(CCNC2=O)C1
InChIInChI=1S/C40H42Cl2N6O4/c1-51-32-16-23(6-7-24(32)21-46-26-17-39(18-26)11-14-44-37(39)49)35-34(42)29(10-13-43-35)28-4-3-5-30(33(28)41)31-9-8-25(36(48-31)52-2)22-47-27-19-40(20-27)12-15-45-38(40)50/h3-10,13,16,26-27,46-47H,11-12,14-15,17-22H2,1-2H3,(H,44,49)(H,45,50)
InChIKeySBXNKFAPSMSPPO-UHFFFAOYSA-N
MW741.72 g/mol
LogP6.32
Rot. Bonds11

About 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one

2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one (PubChem CID 170696661) has the molecular formula C40H42Cl2N6O4 and a molecular weight of 741.72 g/mol. Its IUPAC name is 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one.

Molecular Properties

Compound Name2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one
PubChem CID170696661
Molecular FormulaC40H42Cl2N6O4
Molecular Weight741.72 g/mol
Exact Mass740.26
IUPAC Name2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(CCNC6=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CC2(CCNC2=O)C1
InChIInChI=1S/C40H42Cl2N6O4/c1-51-32-16-23(6-7-24(32)21-46-26-17-39(18-26)11-14-44-37(39)49)35-34(42)29(10-13-43-35)28-4-3-5-30(33(28)41)31-9-8-25(36(48-31)52-2)22-47-27-19-40(20-27)12-15-45-38(40)50/h3-10,13,16,26-27,46-47H,11-12,14-15,17-22H2,1-2H3,(H,44,49)(H,45,50)
InChIKeySBXNKFAPSMSPPO-UHFFFAOYSA-N
XLogP6.32
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.72
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-1-methylpiperidin-2-one
CID 170696875
N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
CID 170696194
1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170696313
1-[(3R)-3-[[4-[4-[3-[5-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170697506
4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-3-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186668
(4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 170697656
N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine
CID 170697375
1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 170697735
N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine
CID 170696478
1-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 170697257
(5S)-5-[[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697399
2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile
CID 170697186

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one?
The IUPAC name of 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one (CID 170696661) is 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one.
What is the SMILES notation for 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one?
The canonical SMILES for 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(CCNC6=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CC2(CCNC2=O)C1.
What is the InChIKey of 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one?
The InChIKey is SBXNKFAPSMSPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl2N6O4/c1-51-32-16-23(6-7-24(32)21-46-26-17-39(18-26)11-14-44-37(39)49)35-34(42)29(10-13-43-35)28-4-3-5-30(33(28)41)31-9-8-25(36(48-31)52-2)22-47-27-19-40(20-27)12-15-45-38(40)50/h3-10,13,16,26-27,46-47H,11-12,14-15,17-22H2,1-2H3,(H,44,49)(H,45,50).
What are the key properties of 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one?
2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one has a molecular weight of 741.72 g/mol, XLogP of 6.32, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one is sourced from PubChem (CID 170696661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).