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

C40H46Cl2N6O4 — CID 170983544

IUPAC1-[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
SMILESCOc1cc(-c2cccc(-c3ccnc(-c4cnc(CNC5CCN(C(C)=O)CC5)c(OC)c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C40H46Cl2N6O4/c1-25(49)47-16-11-30(12-17-47)44-22-28-9-8-27(20-36(28)51-3)32-6-5-7-33(38(32)41)34-10-15-43-40(39(34)42)29-21-37(52-4)35(46-23-29)24-45-31-13-18-48(19-14-31)26(2)50/h5-10,15,20-21,23,30-31,44-45H,11-14,16-19,22,24H2,1-4H3
InChIKeyYHRFVHUDIWFCJM-UHFFFAOYSA-N
MW745.75 g/mol
LogP7.00
Rot. Bonds11

About 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

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 (PubChem CID 170983544) has the molecular formula C40H46Cl2N6O4 and a molecular weight of 745.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170983544
Molecular FormulaC40H46Cl2N6O4
Molecular Weight745.75 g/mol
Exact Mass744.30
IUPAC Name1-[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
SMILESCOc1cc(-c2cccc(-c3ccnc(-c4cnc(CNC5CCN(C(C)=O)CC5)c(OC)c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C40H46Cl2N6O4/c1-25(49)47-16-11-30(12-17-47)44-22-28-9-8-27(20-36(28)51-3)32-6-5-7-33(38(32)41)34-10-15-43-40(39(34)42)29-21-37(52-4)35(46-23-29)24-45-31-13-18-48(19-14-31)26(2)50/h5-10,15,20-21,23,30-31,44-45H,11-14,16-19,22,24H2,1-4H3
InChIKeyYHRFVHUDIWFCJM-UHFFFAOYSA-N
XLogP7.00
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.75
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(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
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-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 171816153
(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
5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815571
1-[[2-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 171815468
N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 170735147
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
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-[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
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
CID 171815645

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cccc(-c3ccnc(-c4cnc(CNC5CCN(C(C)=O)CC5)c(OC)c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 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?
The InChIKey is YHRFVHUDIWFCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Cl2N6O4/c1-25(49)47-16-11-30(12-17-47)44-22-28-9-8-27(20-36(28)51-3)32-6-5-7-33(38(32)41)34-10-15-43-40(39(34)42)29-21-37(52-4)35(46-23-29)24-45-31-13-18-48(19-14-31)26(2)50/h5-10,15,20-21,23,30-31,44-45H,11-14,16-19,22,24H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 745.75 g/mol, XLogP of 7.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170983544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).