ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate

C50H47N9O4 — CID 135300350

IUPACethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(-c3cnc4ccc(C(=O)N5CCC(c6ccc(-c7nc(-c8ccnn8C)c8ccc(C(=O)N9CCCCC9)cc8n7)cc6)CC5)cc4n3)cc2c1C
InChIInChI=1S/C50H47N9O4/c1-4-63-50(62)45-30(2)38-26-34(13-16-39(38)54-45)43-29-51-40-17-14-36(28-42(40)53-43)49(61)59-24-19-32(20-25-59)31-8-10-33(11-9-31)47-55-41-27-35(48(60)58-22-6-5-7-23-58)12-15-37(41)46(56-47)44-18-21-52-57(44)3/h8-18,21,26-29,32,54H,4-7,19-20,22-25H2,1-3H3
InChIKeyHIUSSVUALCCYPW-UHFFFAOYSA-N
MW837.99 g/mol
LogP8.92
Rot. Bonds8

About ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate

ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate (PubChem CID 135300350) has the molecular formula C50H47N9O4 and a molecular weight of 837.99 g/mol. Its IUPAC name is ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate
PubChem CID135300350
Molecular FormulaC50H47N9O4
Molecular Weight837.99 g/mol
Exact Mass837.38
IUPAC Nameethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(-c3cnc4ccc(C(=O)N5CCC(c6ccc(-c7nc(-c8ccnn8C)c8ccc(C(=O)N9CCCCC9)cc8n7)cc6)CC5)cc4n3)cc2c1C
InChIInChI=1S/C50H47N9O4/c1-4-63-50(62)45-30(2)38-26-34(13-16-39(38)54-45)43-29-51-40-17-14-36(28-42(40)53-43)49(61)59-24-19-32(20-25-59)31-8-10-33(11-9-31)47-55-41-27-35(48(60)58-22-6-5-7-23-58)12-15-37(41)46(56-47)44-18-21-52-57(44)3/h8-18,21,26-29,32,54H,4-7,19-20,22-25H2,1-3H3
InChIKeyHIUSSVUALCCYPW-UHFFFAOYSA-N
XLogP8.92
TPSA152.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.99
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate (CID 135300350) is ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(-c3cnc4ccc(C(=O)N5CCC(c6ccc(-c7nc(-c8ccnn8C)c8ccc(C(=O)N9CCCCC9)cc8n7)cc6)CC5)cc4n3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate?
The InChIKey is HIUSSVUALCCYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N9O4/c1-4-63-50(62)45-30(2)38-26-34(13-16-39(38)54-45)43-29-51-40-17-14-36(28-42(40)53-43)49(61)59-24-19-32(20-25-59)31-8-10-33(11-9-31)47-55-41-27-35(48(60)58-22-6-5-7-23-58)12-15-37(41)46(56-47)44-18-21-52-57(44)3/h8-18,21,26-29,32,54H,4-7,19-20,22-25H2,1-3H3.
What are the key properties of ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate?
ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate has a molecular weight of 837.99 g/mol, XLogP of 8.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 135300350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).