[6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid

C30H36N8O3 — CID 66820538

IUPAC[6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid
SMILESCN(C)Cc1nc2c(c(N3CCOc4ccc(-c5cnc6nc(N(C)C(=O)O)[nH]c6c5)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C30H36N8O3/c1-30(2)9-8-22-21(14-30)27(34-25(32-22)17-36(3)4)38-10-11-41-24-7-6-18(12-20(24)16-38)19-13-23-26(31-15-19)35-28(33-23)37(5)29(39)40/h6-7,12-13,15H,8-11,14,16-17H2,1-5H3,(H,39,40)(H,31,33,35)
InChIKeyRAPGIJQIIAKQJH-UHFFFAOYSA-N
MW556.67 g/mol
LogP4.50
Rot. Bonds5

About [6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid

[6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid (PubChem CID 66820538) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is [6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid
PubChem CID66820538
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name[6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid
SMILESCN(C)Cc1nc2c(c(N3CCOc4ccc(-c5cnc6nc(N(C)C(=O)O)[nH]c6c5)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C30H36N8O3/c1-30(2)9-8-22-21(14-30)27(34-25(32-22)17-36(3)4)38-10-11-41-24-7-6-18(12-20(24)16-38)19-13-23-26(31-15-19)35-28(33-23)37(5)29(39)40/h6-7,12-13,15H,8-11,14,16-17H2,1-5H3,(H,39,40)(H,31,33,35)
InChIKeyRAPGIJQIIAKQJH-UHFFFAOYSA-N
XLogP4.50
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid with MolForge

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Related Compounds

1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
CID 159002009
4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586537
N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide
CID 57388832
1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
CID 59586117
[(1S)-1-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid
CID 68775872
N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide
CID 67652865
1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
CID 66820361
3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine
CID 91246803
benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 68774933
2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide
CID 59586301
6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine
CID 67607786
N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine
CID 91453600

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid (CID 66820538) is [6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid is CN(C)Cc1nc2c(c(N3CCOc4ccc(-c5cnc6nc(N(C)C(=O)O)[nH]c6c5)cc4C3)n1)CC(C)(C)CC2.
What is the InChIKey of [6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid?
The InChIKey is RAPGIJQIIAKQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-30(2)9-8-22-21(14-30)27(34-25(32-22)17-36(3)4)38-10-11-41-24-7-6-18(12-20(24)16-38)19-13-23-26(31-15-19)35-28(33-23)37(5)29(39)40/h6-7,12-13,15H,8-11,14,16-17H2,1-5H3,(H,39,40)(H,31,33,35).
What are the key properties of [6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid?
[6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid has a molecular weight of 556.67 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66820538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).