[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

C47H66N8O5 — CID 166706901

IUPAC[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
SMILESCCCCCCCCCC(=O)OCn1c(=O)c(C2CCN(C(=O)NC(Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCN(C4CCN(C)CC4)CC3)CC2)cc2ccccc21
InChIInChI=1S/C47H66N8O5/c1-4-5-6-7-8-9-10-15-43(56)60-33-55-42-14-12-11-13-37(42)31-40(45(55)57)36-16-22-54(23-17-36)47(59)49-41(30-35-28-34(2)44-38(29-35)32-48-50-44)46(58)53-26-24-52(25-27-53)39-18-20-51(3)21-19-39/h11-14,28-29,31-32,36,39,41H,4-10,15-27,30,33H2,1-3H3,(H,48,50)(H,49,59)
InChIKeyKESBGVYQMWKDOQ-UHFFFAOYSA-N
MW823.10 g/mol
LogP6.57
Rot. Bonds16

About [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

[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 (PubChem CID 166706901) has the molecular formula C47H66N8O5 and a molecular weight of 823.10 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166706901
Molecular FormulaC47H66N8O5
Molecular Weight823.10 g/mol
Exact Mass822.52
IUPAC Name[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
SMILESCCCCCCCCCC(=O)OCn1c(=O)c(C2CCN(C(=O)NC(Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCN(C4CCN(C)CC4)CC3)CC2)cc2ccccc21
InChIInChI=1S/C47H66N8O5/c1-4-5-6-7-8-9-10-15-43(56)60-33-55-42-14-12-11-13-37(42)31-40(45(55)57)36-16-22-54(23-17-36)47(59)49-41(30-35-28-34(2)44-38(29-35)32-48-50-44)46(58)53-26-24-52(25-27-53)39-18-20-51(3)21-19-39/h11-14,28-29,31-32,36,39,41H,4-10,15-27,30,33H2,1-3H3,(H,48,50)(H,49,59)
InChIKeyKESBGVYQMWKDOQ-UHFFFAOYSA-N
XLogP6.57
TPSA136.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.10
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate
CID 163875870
[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
[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
[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
[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
[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl icosanoate
CID 156767342
[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
[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
[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
chloromethyl hexadecanoate;(2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butane-1,4-dione;[7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl hexadecanoate;2,2,2-trifluoroacetic acid
CID 163805500
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCC(=O)OCn1c(=O)c(C2CCN(C(=O)NC(Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCN(C4CCN(C)CC4)CC3)CC2)cc2ccccc21.
What is the InChIKey of [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?
The InChIKey is KESBGVYQMWKDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N8O5/c1-4-5-6-7-8-9-10-15-43(56)60-33-55-42-14-12-11-13-37(42)31-40(45(55)57)36-16-22-54(23-17-36)47(59)49-41(30-35-28-34(2)44-38(29-35)32-48-50-44)46(58)53-26-24-52(25-27-53)39-18-20-51(3)21-19-39/h11-14,28-29,31-32,36,39,41H,4-10,15-27,30,33H2,1-3H3,(H,48,50)(H,49,59).
What are the key properties of [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?
[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 has a molecular weight of 823.10 g/mol, XLogP of 6.57, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166706901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).