(6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide

C41H46N8O6S — CID 174182503

About (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide

(6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide (PubChem CID 174182503) has the molecular formula C41H46N8O6S and a molecular weight of 778.94 g/mol. Its IUPAC name is (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide
• PubChem CID: 174182503
• Molecular Formula: C41H46N8O6S
• Molecular Weight: 778.94 g/mol
• Exact Mass: 778.33
• IUPAC Name: (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CCc3[nH]c4nnc(-c5ccccc5O)cc4c3C2)C(C)(C)C)cc1
• InChI: InChI=1S/C41H46N8O6S/c1-22-35(56-21-44-22)24-11-9-23(10-12-24)18-42-39(54)32-16-26(50)20-49(32)40(55)36(41(2,3)4)46-34(52)19-43-38(53)25-13-14-30-28(15-25)29-17-31(47-48-37(29)45-30)27-7-5-6-8-33(27)51/h5-12,17,21,25-26,32,36,50-51H,13-16,18-20H2,1-4H3,(H,42,54)(H,43,53)(H,45,48)(H,46,52)/t25-,26-,32+,36-/m1/s1
• InChIKey: FABXUNLRUNQWKO-BNGQBFKFSA-N
• XLogP: 3.79
• TPSA: 202.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.94
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide?

The IUPAC name of (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide (CID 174182503) is (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide.

What is the SMILES notation for (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide?

The canonical SMILES for (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CCc3[nH]c4nnc(-c5ccccc5O)cc4c3C2)C(C)(C)C)cc1.

What is the InChIKey of (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide?

The InChIKey is FABXUNLRUNQWKO-BNGQBFKFSA-N. The full InChI is InChI=1S/C41H46N8O6S/c1-22-35(56-21-44-22)24-11-9-23(10-12-24)18-42-39(54)32-16-26(50)20-49(32)40(55)36(41(2,3)4)46-34(52)19-43-38(53)25-13-14-30-28(15-25)29-17-31(47-48-37(29)45-30)27-7-5-6-8-33(27)51/h5-12,17,21,25-26,32,36,50-51H,13-16,18-20H2,1-4H3,(H,42,54)(H,43,53)(H,45,48)(H,46,52)/t25-,26-,32+,36-/m1/s1.

What are the key properties of (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide?

(6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide has a molecular weight of 778.94 g/mol, XLogP of 3.79, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide is sourced from PubChem (CID 174182503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).