(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide

C39H47N7O7S2 — CID 143643357

About (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide (PubChem CID 143643357) has the molecular formula C39H47N7O7S2 and a molecular weight of 789.98 g/mol. Its IUPAC name is (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143643357
• Molecular Formula: C39H47N7O7S2
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.30
• IUPAC Name: (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(O[C@H]3CN[C@H](C(=O)N[C@]45C[C@H]4C(C)CCCCCC(=O)Nc4ccccc4S(=O)(=O)NC5=O)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C39H47N7O7S2/c1-22(2)41-38-44-32(21-54-38)30-18-33(26-15-14-24(52-4)16-29(26)42-30)53-25-17-31(40-20-25)36(48)45-39-19-27(39)23(3)10-6-5-7-13-35(47)43-28-11-8-9-12-34(28)55(50,51)46-37(39)49/h8-9,11-12,14-16,18,21-23,25,27,31,40H,5-7,10,13,17,19-20H2,1-4H3,(H,41,44)(H,43,47)(H,45,48)(H,46,49)/t23?,25-,27+,31+,39-/m1/s1
• InChIKey: OGUAIYBTWYYFDV-LRAQOKRXSA-N
• XLogP: 5.22
• TPSA: 189.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide (CID 143643357) is (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide is COc1ccc2c(O[C@H]3CN[C@H](C(=O)N[C@]45C[C@H]4C(C)CCCCCC(=O)Nc4ccccc4S(=O)(=O)NC5=O)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is OGUAIYBTWYYFDV-LRAQOKRXSA-N. The full InChI is InChI=1S/C39H47N7O7S2/c1-22(2)41-38-44-32(21-54-38)30-18-33(26-15-14-24(52-4)16-29(26)42-30)53-25-17-31(40-20-25)36(48)45-39-19-27(39)23(3)10-6-5-7-13-35(47)43-28-11-8-9-12-34(28)55(50,51)46-37(39)49/h8-9,11-12,14-16,18,21-23,25,27,31,40H,5-7,10,13,17,19-20H2,1-4H3,(H,41,44)(H,43,47)(H,45,48)(H,46,49)/t23?,25-,27+,31+,39-/m1/s1.

What are the key properties of (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 789.98 g/mol, XLogP of 5.22, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,7S)-8-methyl-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143643357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).