butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane

C94H109BrN12O11 — CID 160778226

IUPACbutan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane
SMILESC1CCOC1.CCCCO.CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)C1CCCC1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N(C)C3CCCC3)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NC3CCCC3)nc2c1.NC1CCCC1
InChIInChI=1S/C22H23N3O2.2C21H21N3O2.C16H11BrN2O2.C5H11N.C4H8O.C4H10O.CH4O/c1-25(17-10-6-7-11-17)21-20(15-8-4-3-5-9-15)23-18-13-12-16(22(26)27-2)14-19(18)24-21;1-24(16-9-5-6-10-16)20-19(14-7-3-2-4-8-14)22-17-12-11-15(21(25)26)13-18(17)23-20;1-26-21(25)15-11-12-17-18(13-15)24-20(22-16-9-5-6-10-16)19(23-17)14-7-3-2-4-8-14;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;6-5-3-1-2-4-5;1-2-4-5-3-1;1-2-3-4-5;1-2/h3-5,8-9,12-14,17H,6-7,10-11H2,1-2H3;2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H,25,26);2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H,22,24);2-9H,1H3;5H,1-4,6H2;1-4H2;5H,2-4H2,1H3;2H,1H3
InChIKeySAFRPWDVDIXYLG-UHFFFAOYSA-N
MW1662.88 g/mol
LogP19.19
Rot. Bonds16

About butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane

butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane (PubChem CID 160778226) has the molecular formula C94H109BrN12O11 and a molecular weight of 1662.88 g/mol. Its IUPAC name is butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane.

Molecular Properties

Compound Namebutan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane
PubChem CID160778226
Molecular FormulaC94H109BrN12O11
Molecular Weight1662.88 g/mol
Exact Mass1660.75
IUPAC Namebutan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane
SMILESC1CCOC1.CCCCO.CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)C1CCCC1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N(C)C3CCCC3)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NC3CCCC3)nc2c1.NC1CCCC1
InChIInChI=1S/C22H23N3O2.2C21H21N3O2.C16H11BrN2O2.C5H11N.C4H8O.C4H10O.CH4O/c1-25(17-10-6-7-11-17)21-20(15-8-4-3-5-9-15)23-18-13-12-16(22(26)27-2)14-19(18)24-21;1-24(16-9-5-6-10-16)20-19(14-7-3-2-4-8-14)22-17-12-11-15(21(25)26)13-18(17)23-20;1-26-21(25)15-11-12-17-18(13-15)24-20(22-16-9-5-6-10-16)19(23-17)14-7-3-2-4-8-14;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;6-5-3-1-2-4-5;1-2-4-5-3-1;1-2-3-4-5;1-2/h3-5,8-9,12-14,17H,6-7,10-11H2,1-2H3;2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H,25,26);2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H,22,24);2-9H,1H3;5H,1-4,6H2;1-4H2;5H,2-4H2,1H3;2H,1H3
InChIKeySAFRPWDVDIXYLG-UHFFFAOYSA-N
XLogP19.19
TPSA313.54 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001662.88
LogP ≤ 519.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane?
The IUPAC name of butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane (CID 160778226) is butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane.
What is the SMILES notation for butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane?
The canonical SMILES for butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane is C1CCOC1.CCCCO.CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)C1CCCC1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N(C)C3CCCC3)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NC3CCCC3)nc2c1.NC1CCCC1.
What is the InChIKey of butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane?
The InChIKey is SAFRPWDVDIXYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.2C21H21N3O2.C16H11BrN2O2.C5H11N.C4H8O.C4H10O.CH4O/c1-25(17-10-6-7-11-17)21-20(15-8-4-3-5-9-15)23-18-13-12-16(22(26)27-2)14-19(18)24-21;1-24(16-9-5-6-10-16)20-19(14-7-3-2-4-8-14)22-17-12-11-15(21(25)26)13-18(17)23-20;1-26-21(25)15-11-12-17-18(13-15)24-20(22-16-9-5-6-10-16)19(23-17)14-7-3-2-4-8-14;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;6-5-3-1-2-4-5;1-2-4-5-3-1;1-2-3-4-5;1-2/h3-5,8-9,12-14,17H,6-7,10-11H2,1-2H3;2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H,25,26);2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H,22,24);2-9H,1H3;5H,1-4,6H2;1-4H2;5H,2-4H2,1H3;2H,1H3.
What are the key properties of butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane?
butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane has a molecular weight of 1662.88 g/mol, XLogP of 19.19, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;cyclopentanamine;3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate;methyl 3-[cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylate;oxolane is sourced from PubChem (CID 160778226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).