[3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate

C51H72N8O6 — CID 166706982

IUPAC[3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OCn1c(=O)c(C2CCN(C(=O)NC(Cc3cc(C)c4c(cnn4C(=O)C(C)CCCC)c3)C(=O)N3CCN(C4CCN(C)CC4)CC3)CC2)cc2ccccc21
InChIInChI=1S/C51H72N8O6/c1-7-9-13-35(3)47(60)59-46-37(5)29-38(30-41(46)33-52-59)31-44(49(62)56-27-25-55(26-28-56)42-19-21-54(6)22-20-42)53-51(64)57-23-17-39(18-24-57)43-32-40-15-11-12-16-45(40)58(48(43)61)34-65-50(63)36(4)14-10-8-2/h11-12,15-16,29-30,32-33,35-36,39,42,44H,7-10,13-14,17-28,31,34H2,1-6H3,(H,53,64)
InChIKeyHXSVERZAGFZHFI-UHFFFAOYSA-N
MW893.19 g/mol
LogP7.19
Rot. Bonds16

About [3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate

[3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate (PubChem CID 166706982) has the molecular formula C51H72N8O6 and a molecular weight of 893.19 g/mol. Its IUPAC name is [3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate.

Molecular Properties

Compound Name[3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate
PubChem CID166706982
Molecular FormulaC51H72N8O6
Molecular Weight893.19 g/mol
Exact Mass892.56
IUPAC Name[3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OCn1c(=O)c(C2CCN(C(=O)NC(Cc3cc(C)c4c(cnn4C(=O)C(C)CCCC)c3)C(=O)N3CCN(C4CCN(C)CC4)CC3)CC2)cc2ccccc21
InChIInChI=1S/C51H72N8O6/c1-7-9-13-35(3)47(60)59-46-37(5)29-38(30-41(46)33-52-59)31-44(49(62)56-27-25-55(26-28-56)42-19-21-54(6)22-20-42)53-51(64)57-23-17-39(18-24-57)43-32-40-15-11-12-16-45(40)58(48(43)61)34-65-50(63)36(4)14-10-8-2/h11-12,15-16,29-30,32-33,35-36,39,42,44H,7-10,13-14,17-28,31,34H2,1-6H3,(H,53,64)
InChIKeyHXSVERZAGFZHFI-UHFFFAOYSA-N
XLogP7.19
TPSA142.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.19
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate 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

[3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate
CID 156767319
[3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate
CID 166904409
[3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate
CID 166707042
[3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl decanoate
CID 166706901
[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate
CID 166707003
[5-[(2R)-2-[[4-[1-(hexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl octanoate
CID 156901490
[7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate
CID 156901487
[5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate
CID 166707126
[3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate
CID 166706942
[5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate
CID 156767353
[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 166706902
[7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate;[3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 163591413

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate?
The IUPAC name of [3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate (CID 166706982) is [3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate.
What is the SMILES notation for [3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate?
The canonical SMILES for [3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate is CCCCC(C)C(=O)OCn1c(=O)c(C2CCN(C(=O)NC(Cc3cc(C)c4c(cnn4C(=O)C(C)CCCC)c3)C(=O)N3CCN(C4CCN(C)CC4)CC3)CC2)cc2ccccc21.
What is the InChIKey of [3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate?
The InChIKey is HXSVERZAGFZHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72N8O6/c1-7-9-13-35(3)47(60)59-46-37(5)29-38(30-41(46)33-52-59)31-44(49(62)56-27-25-55(26-28-56)42-19-21-54(6)22-20-42)53-51(64)57-23-17-39(18-24-57)43-32-40-15-11-12-16-45(40)58(48(43)61)34-65-50(63)36(4)14-10-8-2/h11-12,15-16,29-30,32-33,35-36,39,42,44H,7-10,13-14,17-28,31,34H2,1-6H3,(H,53,64).
What are the key properties of [3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate?
[3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate has a molecular weight of 893.19 g/mol, XLogP of 7.19, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[3-[7-methyl-1-(2-methylhexanoyl)indazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methylhexanoate is sourced from PubChem (CID 166706982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).