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

C42H50Cl2N6O4 — CID 170697735

IUPAC1-[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
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C42H50Cl2N6O4/c1-26(2)42(52)50-21-16-32(17-22-50)46-24-29-10-9-28(23-37(29)53-4)40-39(44)34(13-18-45-40)33-7-6-8-35(38(33)43)36-12-11-30(41(48-36)54-5)25-47-31-14-19-49(20-15-31)27(3)51/h6-13,18,23,26,31-32,46-47H,14-17,19-22,24-25H2,1-5H3
InChIKeyNMBVQLCGRMASRC-UHFFFAOYSA-N
MW773.81 g/mol
LogP7.64
Rot. Bonds12

About 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

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 (PubChem CID 170697735) has the molecular formula C42H50Cl2N6O4 and a molecular weight of 773.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170697735
Molecular FormulaC42H50Cl2N6O4
Molecular Weight773.81 g/mol
Exact Mass772.33
IUPAC Name1-[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
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C42H50Cl2N6O4/c1-26(2)42(52)50-21-16-32(17-22-50)46-24-29-10-9-28(23-37(29)53-4)40-39(44)34(13-18-45-40)33-7-6-8-35(38(33)43)36-12-11-30(41(48-36)54-5)25-47-31-14-19-49(20-15-31)27(3)51/h6-13,18,23,26,31-32,46-47H,14-17,19-22,24-25H2,1-5H3
InChIKeyNMBVQLCGRMASRC-UHFFFAOYSA-N
XLogP7.64
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.81
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
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
1-[4-[[4-[3-[2-[6-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxy-3-pyridinyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
CID 170983544
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
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
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
CID 170697202
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-[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
5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170696938
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is NMBVQLCGRMASRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50Cl2N6O4/c1-26(2)42(52)50-21-16-32(17-22-50)46-24-29-10-9-28(23-37(29)53-4)40-39(44)34(13-18-45-40)33-7-6-8-35(38(33)43)36-12-11-30(41(48-36)54-5)25-47-31-14-19-49(20-15-31)27(3)51/h6-13,18,23,26,31-32,46-47H,14-17,19-22,24-25H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 773.81 g/mol, XLogP of 7.64, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170697735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).