4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid

C44H49Cl2N5O5 — CID 156559607

IUPAC4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)C4CCC(C(=O)O)CC4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCCC(=O)N1
InChIInChI=1S/C44H49Cl2N5O5/c1-50(33-17-15-27(16-18-33)44(53)54)25-31-19-38(45)30(21-41(31)56-3)26-51-39-11-6-9-35(37(39)24-48-51)36-10-5-8-34(43(36)46)28-13-14-29(40(20-28)55-2)22-47-23-32-7-4-12-42(52)49-32/h5-6,8-11,13-14,19-21,24,27,32-33,47H,4,7,12,15-18,22-23,25-26H2,1-3H3,(H,49,52)(H,53,54)/t27?,32-,33?/m0/s1
InChIKeyYSJYMYRGOBHIKJ-YKBKWMQYSA-N
MW798.81 g/mol
LogP8.58
Rot. Bonds14

About 4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid

4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 156559607) has the molecular formula C44H49Cl2N5O5 and a molecular weight of 798.81 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
PubChem CID156559607
Molecular FormulaC44H49Cl2N5O5
Molecular Weight798.81 g/mol
Exact Mass797.31
IUPAC Name4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)C4CCC(C(=O)O)CC4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCCC(=O)N1
InChIInChI=1S/C44H49Cl2N5O5/c1-50(33-17-15-27(16-18-33)44(53)54)25-31-19-38(45)30(21-41(31)56-3)26-51-39-11-6-9-35(37(39)24-48-51)36-10-5-8-34(43(36)46)28-13-14-29(40(20-28)55-2)22-47-23-32-7-4-12-42(52)49-32/h5-6,8-11,13-14,19-21,24,27,32-33,47H,4,7,12,15-18,22-23,25-26H2,1-3H3,(H,49,52)(H,53,54)/t27?,32-,33?/m0/s1
InChIKeyYSJYMYRGOBHIKJ-YKBKWMQYSA-N
XLogP8.58
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.81
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 167363255
4-[[[5-chloro-4-[[4-[2-chloro-3-[3-ethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 156559345
4-[[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-methylphenyl]methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 156559487
2-[4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid
CID 156559485
(3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-chloro-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 156560020
(3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 156560017
3-[4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-methylamino]cyclohexyl]propanoic acid
CID 156560051
2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid
CID 156560202
2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 167201356
2-[[4-[2-chloro-3-[1-[[2-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-methoxyphenyl]methylamino]ethanol
CID 167200438
2-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156560129
(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156560094

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid (CID 156559607) is 4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid is COc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)C4CCC(C(=O)O)CC4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCCC(=O)N1.
What is the InChIKey of 4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YSJYMYRGOBHIKJ-YKBKWMQYSA-N. The full InChI is InChI=1S/C44H49Cl2N5O5/c1-50(33-17-15-27(16-18-33)44(53)54)25-31-19-38(45)30(21-41(31)56-3)26-51-39-11-6-9-35(37(39)24-48-51)36-10-5-8-34(43(36)46)28-13-14-29(40(20-28)55-2)22-47-23-32-7-4-12-42(52)49-32/h5-6,8-11,13-14,19-21,24,27,32-33,47H,4,7,12,15-18,22-23,25-26H2,1-3H3,(H,49,52)(H,53,54)/t27?,32-,33?/m0/s1.
What are the key properties of 4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?
4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 798.81 g/mol, XLogP of 8.58, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 156559607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).