tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol

C32H47ClN4O5 — CID 157036138

IUPACtert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol
SMILESC/C(=C\C=C/C=C\C(C)Cl)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(N)cc1N1CCC2(COC2)C1.CO
InChIInChI=1S/C31H43ClN4O4.CH4O/c1-22(9-7-6-8-10-23(2)32)27-18-34(29(38)40-30(3,4)5)15-16-36(27)28(37)25-12-11-24(33)17-26(25)35-14-13-31(19-35)20-39-21-31;1-2/h6-12,17,23,27H,13-16,18-21,33H2,1-5H3;2H,1H3/b7-6-,10-8-,22-9+;
InChIKeyOXSBXNZSPRCIME-FKMWOGLHSA-N
MW603.20 g/mol
LogP4.85
Rot. Bonds6

About tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol

tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol (PubChem CID 157036138) has the molecular formula C32H47ClN4O5 and a molecular weight of 603.20 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol
PubChem CID157036138
Molecular FormulaC32H47ClN4O5
Molecular Weight603.20 g/mol
Exact Mass602.32
IUPAC Nametert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol
SMILESC/C(=C\C=C/C=C\C(C)Cl)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(N)cc1N1CCC2(COC2)C1.CO
InChIInChI=1S/C31H43ClN4O4.CH4O/c1-22(9-7-6-8-10-23(2)32)27-18-34(29(38)40-30(3,4)5)15-16-36(27)28(37)25-12-11-24(33)17-26(25)35-14-13-31(19-35)20-39-21-31;1-2/h6-12,17,23,27H,13-16,18-21,33H2,1-5H3;2H,1H3/b7-6-,10-8-,22-9+;
InChIKeyOXSBXNZSPRCIME-FKMWOGLHSA-N
XLogP4.85
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.20
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol?
The IUPAC name of tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol (CID 157036138) is tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol.
What is the SMILES notation for tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol?
The canonical SMILES for tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol is C/C(=C\C=C/C=C\C(C)Cl)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(N)cc1N1CCC2(COC2)C1.CO.
What is the InChIKey of tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol?
The InChIKey is OXSBXNZSPRCIME-FKMWOGLHSA-N. The full InChI is InChI=1S/C31H43ClN4O4.CH4O/c1-22(9-7-6-8-10-23(2)32)27-18-34(29(38)40-30(3,4)5)15-16-36(27)28(37)25-12-11-24(33)17-26(25)35-14-13-31(19-35)20-39-21-31;1-2/h6-12,17,23,27H,13-16,18-21,33H2,1-5H3;2H,1H3/b7-6-,10-8-,22-9+;.
What are the key properties of tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol?
tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol has a molecular weight of 603.20 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol is sourced from PubChem (CID 157036138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).