tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate

C34H42N8O5 — CID 59731947

About tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate (PubChem CID 59731947) has the molecular formula C34H42N8O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate
• PubChem CID: 59731947
• Molecular Formula: C34H42N8O5
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.33
• IUPAC Name: tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2Cc3c(ccc4[nH]ncc34)C[C@@H](NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C2=O)C1
• InChI: InChI=1S/C34H42N8O5/c1-34(2,3)47-33(46)40-15-12-24(19-40)41-20-26-21(8-9-28-25(26)17-35-38-28)16-29(30(41)43)37-31(44)39-13-10-23(11-14-39)42-18-22-6-4-5-7-27(22)36-32(42)45/h4-9,17,23-24,29H,10-16,18-20H2,1-3H3,(H,35,38)(H,36,45)(H,37,44)/t24?,29-/m1/s1
• InChIKey: FAZWDKUOHQMHCR-HOINCLMKSA-N
• XLogP: 4.05
• TPSA: 143.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate (CID 59731947) is tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2Cc3c(ccc4[nH]ncc34)C[C@@H](NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C2=O)C1.

What is the InChIKey of tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate?

The InChIKey is FAZWDKUOHQMHCR-HOINCLMKSA-N. The full InChI is InChI=1S/C34H42N8O5/c1-34(2,3)47-33(46)40-15-12-24(19-40)41-20-26-21(8-9-28-25(26)17-35-38-28)16-29(30(41)43)37-31(44)39-13-10-23(11-14-39)42-18-22-6-4-5-7-27(22)36-32(42)45/h4-9,17,23-24,29H,10-16,18-20H2,1-3H3,(H,35,38)(H,36,45)(H,37,44)/t24?,29-/m1/s1.

What are the key properties of tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate has a molecular weight of 642.76 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(7R)-8-oxo-7-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-9-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59731947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).