benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane

C94H102BBrCl2N8O12S2 — CID 159114867

IUPACbenzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)c(Cl)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)ccc3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1.O=C(OCc1ccccc1)N1CCCC1c1[nH]c2cc(Br)ccc2c(=O)c1Cl.S.S
InChIInChI=1S/C44H43ClN4O5.C29H37BN2O4.C21H18BrClN2O3.2H2S/c1-44(2,3)54-43(52)48-19-7-11-37(48)36-24-33(25-46-36)31-16-15-28-21-30(14-13-29(28)22-31)32-17-18-34-35(23-32)47-40(39(45)41(34)50)38-12-8-20-49(38)42(51)53-26-27-9-5-4-6-10-27;1-27(2,3)34-26(33)32-14-8-9-25(32)24-17-22(18-31-24)20-10-11-21-16-23(13-12-19(21)15-20)30-35-28(4,5)29(6,7)36-30;22-14-8-9-15-16(11-14)24-19(18(23)20(15)26)17-7-4-10-25(17)21(27)28-12-13-5-2-1-3-6-13;;/h4-6,9-10,13-18,21-23,25,37-38H,7-8,11-12,19-20,24,26H2,1-3H3,(H,47,50);10-13,15-16,18,25H,8-9,14,17H2,1-7H3;1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,24,26);2*1H2/t37-,38?;25-;;;/m00.../s1
InChIKeyKEYNVMWVHWAAJU-GAZJDZEWSA-N
MW1761.65 g/mol
LogP21.43
Rot. Bonds12

About benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane

benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 159114867) has the molecular formula C94H102BBrCl2N8O12S2 and a molecular weight of 1761.65 g/mol. Its IUPAC name is benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Namebenzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
PubChem CID159114867
Molecular FormulaC94H102BBrCl2N8O12S2
Molecular Weight1761.65 g/mol
Exact Mass1758.57
IUPAC Namebenzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)c(Cl)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)ccc3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1.O=C(OCc1ccccc1)N1CCCC1c1[nH]c2cc(Br)ccc2c(=O)c1Cl.S.S
InChIInChI=1S/C44H43ClN4O5.C29H37BN2O4.C21H18BrClN2O3.2H2S/c1-44(2,3)54-43(52)48-19-7-11-37(48)36-24-33(25-46-36)31-16-15-28-21-30(14-13-29(28)22-31)32-17-18-34-35(23-32)47-40(39(45)41(34)50)38-12-8-20-49(38)42(51)53-26-27-9-5-4-6-10-27;1-27(2,3)34-26(33)32-14-8-9-25(32)24-17-22(18-31-24)20-10-11-21-16-23(13-12-19(21)15-20)30-35-28(4,5)29(6,7)36-30;22-14-8-9-15-16(11-14)24-19(18(23)20(15)26)17-7-4-10-25(17)21(27)28-12-13-5-2-1-3-6-13;;/h4-6,9-10,13-18,21-23,25,37-38H,7-8,11-12,19-20,24,26H2,1-3H3,(H,47,50);10-13,15-16,18,25H,8-9,14,17H2,1-7H3;1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,24,26);2*1H2/t37-,38?;25-;;;/m00.../s1
InChIKeyKEYNVMWVHWAAJU-GAZJDZEWSA-N
XLogP21.43
TPSA227.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001761.65
LogP ≤ 521.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?
The IUPAC name of benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane (CID 159114867) is benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)c(Cl)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)ccc3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1.O=C(OCc1ccccc1)N1CCCC1c1[nH]c2cc(Br)ccc2c(=O)c1Cl.S.S.
What is the InChIKey of benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?
The InChIKey is KEYNVMWVHWAAJU-GAZJDZEWSA-N. The full InChI is InChI=1S/C44H43ClN4O5.C29H37BN2O4.C21H18BrClN2O3.2H2S/c1-44(2,3)54-43(52)48-19-7-11-37(48)36-24-33(25-46-36)31-16-15-28-21-30(14-13-29(28)22-31)32-17-18-34-35(23-32)47-40(39(45)41(34)50)38-12-8-20-49(38)42(51)53-26-27-9-5-4-6-10-27;1-27(2,3)34-26(33)32-14-8-9-25(32)24-17-22(18-31-24)20-10-11-21-16-23(13-12-19(21)15-20)30-35-28(4,5)29(6,7)36-30;22-14-8-9-15-16(11-14)24-19(18(23)20(15)26)17-7-4-10-25(17)21(27)28-12-13-5-2-1-3-6-13;;/h4-6,9-10,13-18,21-23,25,37-38H,7-8,11-12,19-20,24,26H2,1-3H3,(H,47,50);10-13,15-16,18,25H,8-9,14,17H2,1-7H3;1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,24,26);2*1H2/t37-,38?;25-;;;/m00.../s1.
What are the key properties of benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?
benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 1761.65 g/mol, XLogP of 21.43, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 159114867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).