tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate

C34H36N4O5 — CID 146634121

IUPACtert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(CCCCN3C(=O)c4ccccc4C3=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C34H36N4O5/c1-5-26(36-33(42)43-34(2,3)4)29-35-27-20-13-15-22(28(27)32(41)38(29)23-16-7-6-8-17-23)14-11-12-21-37-30(39)24-18-9-10-19-25(24)31(37)40/h6-10,13,15-20,26H,5,11-12,14,21H2,1-4H3,(H,36,42)/t26-/m0/s1
InChIKeyABTQKBCJYPRZQW-SANMLTNESA-N
MW580.69 g/mol
LogP5.98
Rot. Bonds9

About tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate

tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate (PubChem CID 146634121) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate
PubChem CID146634121
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC Nametert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(CCCCN3C(=O)c4ccccc4C3=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C34H36N4O5/c1-5-26(36-33(42)43-34(2,3)4)29-35-27-20-13-15-22(28(27)32(41)38(29)23-16-7-6-8-17-23)14-11-12-21-37-30(39)24-18-9-10-19-25(24)31(37)40/h6-10,13,15-20,26H,5,11-12,14,21H2,1-4H3,(H,36,42)/t26-/m0/s1
InChIKeyABTQKBCJYPRZQW-SANMLTNESA-N
XLogP5.98
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate (CID 146634121) is tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(CCCCN3C(=O)c4ccccc4C3=O)c2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate?
The InChIKey is ABTQKBCJYPRZQW-SANMLTNESA-N. The full InChI is InChI=1S/C34H36N4O5/c1-5-26(36-33(42)43-34(2,3)4)29-35-27-20-13-15-22(28(27)32(41)38(29)23-16-7-6-8-17-23)14-11-12-21-37-30(39)24-18-9-10-19-25(24)31(37)40/h6-10,13,15-20,26H,5,11-12,14,21H2,1-4H3,(H,36,42)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate?
tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate has a molecular weight of 580.69 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate is sourced from PubChem (CID 146634121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).