tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate

C30H36N4O4 — CID 86652677

IUPACtert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCNC(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H36N4O4/c1-5-14-31-27(35)24-17-23-13-12-22(18-25(23)32-26(19-24)33-29(37)38-30(2,3)4)20-8-10-21(11-9-20)28(36)34-15-6-7-16-34/h8-13,17-18H,5-7,14-16,19H2,1-4H3,(H,31,35)(H,32,33,37)
InChIKeyTWXWIIKLDDQNCM-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.46
Rot. Bonds5

About tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate

tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (PubChem CID 86652677) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
PubChem CID86652677
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Nametert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCNC(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H36N4O4/c1-5-14-31-27(35)24-17-23-13-12-22(18-25(23)32-26(19-24)33-29(37)38-30(2,3)4)20-8-10-21(11-9-20)28(36)34-15-6-7-16-34/h8-13,17-18H,5-7,14-16,19H2,1-4H3,(H,31,35)(H,32,33,37)
InChIKeyTWXWIIKLDDQNCM-UHFFFAOYSA-N
XLogP5.46
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]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-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (CID 86652677) is tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is CCCNC(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The InChIKey is TWXWIIKLDDQNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-5-14-31-27(35)24-17-23-13-12-22(18-25(23)32-26(19-24)33-29(37)38-30(2,3)4)20-8-10-21(11-9-20)28(36)34-15-6-7-16-34/h8-13,17-18H,5-7,14-16,19H2,1-4H3,(H,31,35)(H,32,33,37).
What are the key properties of tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate has a molecular weight of 516.64 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(propylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is sourced from PubChem (CID 86652677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).