2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide

C31H39N7O3S — CID 59586249

IUPAC2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide
SMILESCC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc(N)c(S(=O)(=O)NC6CC7CCC(C6)N7)c5)cc4C3)c2C1
InChIInChI=1S/C31H39N7O3S/c1-31(2)8-7-26-25(15-31)30(35-18-34-26)38-9-10-41-27-6-3-19(11-21(27)17-38)20-12-28(29(32)33-16-20)42(39,40)37-24-13-22-4-5-23(14-24)36-22/h3,6,11-12,16,18,22-24,36-37H,4-5,7-10,13-15,17H2,1-2H3,(H2,32,33)
InChIKeyGYUHFYCFYHSUDE-UHFFFAOYSA-N
MW589.77 g/mol
LogP3.60
Rot. Bonds5

About 2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide

2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide (PubChem CID 59586249) has the molecular formula C31H39N7O3S and a molecular weight of 589.77 g/mol. Its IUPAC name is 2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide
PubChem CID59586249
Molecular FormulaC31H39N7O3S
Molecular Weight589.77 g/mol
Exact Mass589.28
IUPAC Name2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide
SMILESCC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc(N)c(S(=O)(=O)NC6CC7CCC(C6)N7)c5)cc4C3)c2C1
InChIInChI=1S/C31H39N7O3S/c1-31(2)8-7-26-25(15-31)30(35-18-34-26)38-9-10-41-27-6-3-19(11-21(27)17-38)20-12-28(29(32)33-16-20)42(39,40)37-24-13-22-4-5-23(14-24)36-22/h3,6,11-12,16,18,22-24,36-37H,4-5,7-10,13-15,17H2,1-2H3,(H2,32,33)
InChIKeyGYUHFYCFYHSUDE-UHFFFAOYSA-N
XLogP3.60
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.77
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide 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 2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide (CID 59586249) is 2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide is CC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc(N)c(S(=O)(=O)NC6CC7CCC(C6)N7)c5)cc4C3)c2C1.
What is the InChIKey of 2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide?
The InChIKey is GYUHFYCFYHSUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3S/c1-31(2)8-7-26-25(15-31)30(35-18-34-26)38-9-10-41-27-6-3-19(11-21(27)17-38)20-12-28(29(32)33-16-20)42(39,40)37-24-13-22-4-5-23(14-24)36-22/h3,6,11-12,16,18,22-24,36-37H,4-5,7-10,13-15,17H2,1-2H3,(H2,32,33).
What are the key properties of 2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide?
2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide has a molecular weight of 589.77 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 59586249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).