tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate

C48H58N10O6 — CID 146012217

IUPACtert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](NC(=O)N2CCC(=C3C=c4ccccc4=NC3=O)CC2)C(=O)N[C@@H](CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIInChI=1S/C48H58N10O6/c1-31-25-33(26-36-30-50-54-42(31)36)28-40(53-46(62)57-19-13-34(14-20-57)38-29-35-7-5-6-8-39(35)51-43(38)59)44(60)52-41(27-32-11-17-58(18-12-32)47(63)64-48(2,3)4)45(61)56-23-21-55(22-24-56)37-9-15-49-16-10-37/h5-10,15-16,25-26,29-30,32,40-41H,11-14,17-24,27-28H2,1-4H3,(H,50,54)(H,52,60)(H,53,62)/t40-,41+/m1/s1
InChIKeyCOCPUYRHOLIJSP-ZFESHMOZSA-N
MW871.06 g/mol
LogP3.79
Rot. Bonds9

About tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate (PubChem CID 146012217) has the molecular formula C48H58N10O6 and a molecular weight of 871.06 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
PubChem CID146012217
Molecular FormulaC48H58N10O6
Molecular Weight871.06 g/mol
Exact Mass870.45
IUPAC Nametert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](NC(=O)N2CCC(=C3C=c4ccccc4=NC3=O)CC2)C(=O)N[C@@H](CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIInChI=1S/C48H58N10O6/c1-31-25-33(26-36-30-50-54-42(31)36)28-40(53-46(62)57-19-13-34(14-20-57)38-29-35-7-5-6-8-39(35)51-43(38)59)44(60)52-41(27-32-11-17-58(18-12-32)47(63)64-48(2,3)4)45(61)56-23-21-55(22-24-56)37-9-15-49-16-10-37/h5-10,15-16,25-26,29-30,32,40-41H,11-14,17-24,27-28H2,1-4H3,(H,50,54)(H,52,60)(H,53,62)/t40-,41+/m1/s1
InChIKeyCOCPUYRHOLIJSP-ZFESHMOZSA-N
XLogP3.79
TPSA185.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500871.06
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate (CID 146012217) is tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate is Cc1cc(C[C@@H](NC(=O)N2CCC(=C3C=c4ccccc4=NC3=O)CC2)C(=O)N[C@@H](CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12.
What is the InChIKey of tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?
The InChIKey is COCPUYRHOLIJSP-ZFESHMOZSA-N. The full InChI is InChI=1S/C48H58N10O6/c1-31-25-33(26-36-30-50-54-42(31)36)28-40(53-46(62)57-19-13-34(14-20-57)38-29-35-7-5-6-8-39(35)51-43(38)59)44(60)52-41(27-32-11-17-58(18-12-32)47(63)64-48(2,3)4)45(61)56-23-21-55(22-24-56)37-9-15-49-16-10-37/h5-10,15-16,25-26,29-30,32,40-41H,11-14,17-24,27-28H2,1-4H3,(H,50,54)(H,52,60)(H,53,62)/t40-,41+/m1/s1.
What are the key properties of tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate has a molecular weight of 871.06 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxoquinolin-3-ylidene)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 146012217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).