tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol

C39H58Cl2N6O7 — CID 163421723

IUPACtert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol
SMILESCC(C)(C)OC(=O)NC1CC2(CCN(c3ccc(N)cc3Cl)CC2)C1.CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1.CO
InChIInChI=1S/C19H26ClN3O4.C19H28ClN3O2.CH4O/c1-18(2,3)27-17(24)21-13-11-19(12-13)6-8-22(9-7-19)16-5-4-14(23(25)26)10-15(16)20;1-18(2,3)25-17(24)22-14-11-19(12-14)6-8-23(9-7-19)16-5-4-13(21)10-15(16)20;1-2/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,24);4-5,10,14H,6-9,11-12,21H2,1-3H3,(H,22,24);2H,1H3
InChIKeyAIZQEZLTYBRGSY-UHFFFAOYSA-N
MW793.83 g/mol
LogP8.33
Rot. Bonds5

About tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol

tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol (PubChem CID 163421723) has the molecular formula C39H58Cl2N6O7 and a molecular weight of 793.83 g/mol. Its IUPAC name is tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol.

Molecular Properties

Compound Nametert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol
PubChem CID163421723
Molecular FormulaC39H58Cl2N6O7
Molecular Weight793.83 g/mol
Exact Mass792.37
IUPAC Nametert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol
SMILESCC(C)(C)OC(=O)NC1CC2(CCN(c3ccc(N)cc3Cl)CC2)C1.CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1.CO
InChIInChI=1S/C19H26ClN3O4.C19H28ClN3O2.CH4O/c1-18(2,3)27-17(24)21-13-11-19(12-13)6-8-22(9-7-19)16-5-4-14(23(25)26)10-15(16)20;1-18(2,3)25-17(24)22-14-11-19(12-14)6-8-23(9-7-19)16-5-4-13(21)10-15(16)20;1-2/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,24);4-5,10,14H,6-9,11-12,21H2,1-3H3,(H,22,24);2H,1H3
InChIKeyAIZQEZLTYBRGSY-UHFFFAOYSA-N
XLogP8.33
TPSA172.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.83
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol?
The IUPAC name of tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol (CID 163421723) is tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol.
What is the SMILES notation for tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol?
The canonical SMILES for tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol is CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc(N)cc3Cl)CC2)C1.CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1.CO.
What is the InChIKey of tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol?
The InChIKey is AIZQEZLTYBRGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4.C19H28ClN3O2.CH4O/c1-18(2,3)27-17(24)21-13-11-19(12-13)6-8-22(9-7-19)16-5-4-14(23(25)26)10-15(16)20;1-18(2,3)25-17(24)22-14-11-19(12-14)6-8-23(9-7-19)16-5-4-13(21)10-15(16)20;1-2/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,24);4-5,10,14H,6-9,11-12,21H2,1-3H3,(H,22,24);2H,1H3.
What are the key properties of tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol?
tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol has a molecular weight of 793.83 g/mol, XLogP of 8.33, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(4-amino-2-chlorophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;methanol is sourced from PubChem (CID 163421723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).