1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone

C42H46Cl2N6O4 — CID 170696564

IUPAC1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(CCN(C(C)=O)C6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CCN(C(C)=O)C2)C1
InChIInChI=1S/C42H46Cl2N6O4/c1-27(51)49-16-13-41(25-49)21-47(22-41)19-30-9-8-29(18-36(30)53-3)39-38(44)33(12-15-45-39)32-6-5-7-34(37(32)43)35-11-10-31(40(46-35)54-4)20-48-23-42(24-48)14-17-50(26-42)28(2)52/h5-12,15,18H,13-14,16-17,19-26H2,1-4H3
InChIKeyBNSBWVITKCCPSG-UHFFFAOYSA-N
MW769.77 g/mol
LogP6.91
Rot. Bonds9

About 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone

1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone (PubChem CID 170696564) has the molecular formula C42H46Cl2N6O4 and a molecular weight of 769.77 g/mol. Its IUPAC name is 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
PubChem CID170696564
Molecular FormulaC42H46Cl2N6O4
Molecular Weight769.77 g/mol
Exact Mass768.30
IUPAC Name1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(CCN(C(C)=O)C6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CCN(C(C)=O)C2)C1
InChIInChI=1S/C42H46Cl2N6O4/c1-27(51)49-16-13-41(25-49)21-47(22-41)19-30-9-8-29(18-36(30)53-3)39-38(44)33(12-15-45-39)32-6-5-7-34(37(32)43)35-11-10-31(40(46-35)54-4)20-48-23-42(24-48)14-17-50(26-42)28(2)52/h5-12,15,18H,13-14,16-17,19-26H2,1-4H3
InChIKeyBNSBWVITKCCPSG-UHFFFAOYSA-N
XLogP6.91
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.77
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[[4-[4-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide
CID 170696699
2-[[6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-7-oxa-2-azaspiro[3.5]nonane
CID 170696468
(1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid
CID 174187329
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
2-[[4-[3-chloro-4-[2-chloro-3-[5-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170697643
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
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
2-[3-chloro-2-[3-methoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]benzonitrile
CID 170696159
(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
1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 146207008
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
CID 170696487

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?
The IUPAC name of 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone (CID 170696564) is 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone.
What is the SMILES notation for 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?
The canonical SMILES for 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(CCN(C(C)=O)C6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CCN(C(C)=O)C2)C1.
What is the InChIKey of 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?
The InChIKey is BNSBWVITKCCPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46Cl2N6O4/c1-27(51)49-16-13-41(25-49)21-47(22-41)19-30-9-8-29(18-36(30)53-3)39-38(44)33(12-15-45-39)32-6-5-7-34(37(32)43)35-11-10-31(40(46-35)54-4)20-48-23-42(24-48)14-17-50(26-42)28(2)52/h5-12,15,18H,13-14,16-17,19-26H2,1-4H3.
What are the key properties of 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?
1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone has a molecular weight of 769.77 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone is sourced from PubChem (CID 170696564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).