tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate

C34H43FN6O6 — CID 130400585

About tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 130400585) has the molecular formula C34H43FN6O6 and a molecular weight of 650.75 g/mol. Its IUPAC name is tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate
• PubChem CID: 130400585
• Molecular Formula: C34H43FN6O6
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.32
• IUPAC Name: tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate
• SMILES: CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(NC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)C3)c(F)cc21
• InChI: InChI=1S/C34H43FN6O6/c1-20(2)41-28-16-26(35)27(15-25(28)30(43)40(33(41)46)18-22-8-9-22)38-31(44)39-14-6-7-24(19-39)37-29(42)23-12-10-21(11-13-23)17-36-32(45)47-34(3,4)5/h10-13,15-16,20,22,24H,6-9,14,17-19H2,1-5H3,(H,36,45)(H,37,42)(H,38,44)
• InChIKey: NQRBIBSBANYNHB-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 143.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate (CID 130400585) is tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(NC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)C3)c(F)cc21.

What is the InChIKey of tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate?

The InChIKey is NQRBIBSBANYNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN6O6/c1-20(2)41-28-16-26(35)27(15-25(28)30(43)40(33(41)46)18-22-8-9-22)38-31(44)39-14-6-7-24(19-39)37-29(42)23-12-10-21(11-13-23)17-36-32(45)47-34(3,4)5/h10-13,15-16,20,22,24H,6-9,14,17-19H2,1-5H3,(H,36,45)(H,37,42)(H,38,44).

What are the key properties of tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 650.75 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 130400585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).