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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane

C75H76Cl2N8O6S2 — CID 157402239

IUPACtert-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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;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.O=c1c(Cl)c(C2CCCN2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc12.S.S
InChIInChI=1S/C44H43ClN4O5.C31H29ClN4O.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;32-29-30(26-4-2-12-34-26)36-27-15-22(9-10-24(27)31(29)37)20-6-5-19-14-21(8-7-18(19)13-20)23-16-28(35-17-23)25-3-1-11-33-25;;/h4-6,9-10,13-18,21-23,25,37-38H,7-8,11-12,19-20,24,26H2,1-3H3,(H,47,50);5-10,13-15,17,25-26,33-34H,1-4,11-12,16H2,(H,36,37);2*1H2/t37-,38?;25-,26?;;/m00../s1
InChIKeyBNHPVVJJWTXCQE-BUFSIKQESA-N
MW1320.52 g/mol
LogP16.65
Rot. Bonds10

About 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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane

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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane (PubChem CID 157402239) has the molecular formula C75H76Cl2N8O6S2 and a molecular weight of 1320.52 g/mol. Its IUPAC name is 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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane.

Molecular Properties

Compound Nametert-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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane
PubChem CID157402239
Molecular FormulaC75H76Cl2N8O6S2
Molecular Weight1320.52 g/mol
Exact Mass1318.47
IUPAC Nametert-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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;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.O=c1c(Cl)c(C2CCCN2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc12.S.S
InChIInChI=1S/C44H43ClN4O5.C31H29ClN4O.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;32-29-30(26-4-2-12-34-26)36-27-15-22(9-10-24(27)31(29)37)20-6-5-19-14-21(8-7-18(19)13-20)23-16-28(35-17-23)25-3-1-11-33-25;;/h4-6,9-10,13-18,21-23,25,37-38H,7-8,11-12,19-20,24,26H2,1-3H3,(H,47,50);5-10,13-15,17,25-26,33-34H,1-4,11-12,16H2,(H,36,37);2*1H2/t37-,38?;25-,26?;;/m00../s1
InChIKeyBNHPVVJJWTXCQE-BUFSIKQESA-N
XLogP16.65
TPSA173.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001320.52
LogP ≤ 516.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane?
The IUPAC name of 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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane (CID 157402239) is 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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane.
What is the SMILES notation for 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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane?
The canonical SMILES for 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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;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.O=c1c(Cl)c(C2CCCN2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc12.S.S.
What is the InChIKey of 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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane?
The InChIKey is BNHPVVJJWTXCQE-BUFSIKQESA-N. The full InChI is InChI=1S/C44H43ClN4O5.C31H29ClN4O.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;32-29-30(26-4-2-12-34-26)36-27-15-22(9-10-24(27)31(29)37)20-6-5-19-14-21(8-7-18(19)13-20)23-16-28(35-17-23)25-3-1-11-33-25;;/h4-6,9-10,13-18,21-23,25,37-38H,7-8,11-12,19-20,24,26H2,1-3H3,(H,47,50);5-10,13-15,17,25-26,33-34H,1-4,11-12,16H2,(H,36,37);2*1H2/t37-,38?;25-,26?;;/m00../s1.
What are the key properties of 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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane?
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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane has a molecular weight of 1320.52 g/mol, XLogP of 16.65, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane is sourced from PubChem (CID 157402239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).