tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H29N5O2 — CID 162495247

IUPACtert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nnn2c1-c1ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc1[C@@H](N)CC2
InChIInChI=1S/C22H29N5O2/c1-14-20-17-6-5-16(13-18(17)19(23)9-12-27(20)25-24-14)15-7-10-26(11-8-15)21(28)29-22(2,3)4/h5-7,13,19H,8-12,23H2,1-4H3/t19-/m0/s1
InChIKeyMNTRYQCZXGLFCW-IBGZPJMESA-N
MW395.51 g/mol
LogP3.68
Rot. Bonds1

About tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162495247) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID162495247
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Nametert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nnn2c1-c1ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc1[C@@H](N)CC2
InChIInChI=1S/C22H29N5O2/c1-14-20-17-6-5-16(13-18(17)19(23)9-12-27(20)25-24-14)15-7-10-26(11-8-15)21(28)29-22(2,3)4/h5-7,13,19H,8-12,23H2,1-4H3/t19-/m0/s1
InChIKeyMNTRYQCZXGLFCW-IBGZPJMESA-N
XLogP3.68
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162495277
tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170665255
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
tert-butyl 4-[3-fluoro-4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170665462
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 175844369
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162495247) is tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1nnn2c1-c1ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc1[C@@H](N)CC2.
What is the InChIKey of tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MNTRYQCZXGLFCW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N5O2/c1-14-20-17-6-5-16(13-18(17)19(23)9-12-27(20)25-24-14)15-7-10-26(11-8-15)21(28)29-22(2,3)4/h5-7,13,19H,8-12,23H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 395.51 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162495247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).