tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate

C20H28N2O4 — CID 91616173

IUPACtert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate
SMILESCC(C)n1c(O)c2cc3c(cc2c1O)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C20H28N2O4/c1-12(2)22-17(23)15-10-13-6-8-21(19(25)26-20(3,4)5)9-7-14(13)11-16(15)18(22)24/h10-12,23-24H,6-9H2,1-5H3
InChIKeyUNDMAEBDQRYKGH-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.97
Rot. Bonds1

About tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate

tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate (PubChem CID 91616173) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate
PubChem CID91616173
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate
SMILESCC(C)n1c(O)c2cc3c(cc2c1O)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C20H28N2O4/c1-12(2)22-17(23)15-10-13-6-8-21(19(25)26-20(3,4)5)9-7-14(13)11-16(15)18(22)24/h10-12,23-24H,6-9H2,1-5H3
InChIKeyUNDMAEBDQRYKGH-UHFFFAOYSA-N
XLogP3.97
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-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

3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 2-methyl-4-propan-2-yl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 66982309
2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494664
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169354113

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate?
The IUPAC name of tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate (CID 91616173) is tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate.
What is the SMILES notation for tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate?
The canonical SMILES for tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate is CC(C)n1c(O)c2cc3c(cc2c1O)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate?
The InChIKey is UNDMAEBDQRYKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-12(2)22-17(23)15-10-13-6-8-21(19(25)26-20(3,4)5)9-7-14(13)11-16(15)18(22)24/h10-12,23-24H,6-9H2,1-5H3.
What are the key properties of tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate?
tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate is sourced from PubChem (CID 91616173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).