tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate

C37H51N3O5 — CID 91044819

IUPACtert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate
SMILESCNCCOCCN(C)C(=O)C1=CCC2(C=CC(OC)=CC2)c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C37H51N3O5/c1-36(2,3)45-35(42)27-12-13-30-31(24-27)40-25-28(34(41)39(5)21-23-44-22-20-38-4)14-17-37(18-15-29(43-6)16-19-37)33(40)32(30)26-10-8-7-9-11-26/h12-16,18,24,26,38H,7-11,17,19-23,25H2,1-6H3
InChIKeyZCWPTWZDHHJJJB-UHFFFAOYSA-N
MW617.83 g/mol
LogP6.40
Rot. Bonds10

About tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate

tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate (PubChem CID 91044819) has the molecular formula C37H51N3O5 and a molecular weight of 617.83 g/mol. Its IUPAC name is tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate
PubChem CID91044819
Molecular FormulaC37H51N3O5
Molecular Weight617.83 g/mol
Exact Mass617.38
IUPAC Nametert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate
SMILESCNCCOCCN(C)C(=O)C1=CCC2(C=CC(OC)=CC2)c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C37H51N3O5/c1-36(2,3)45-35(42)27-12-13-30-31(24-27)40-25-28(34(41)39(5)21-23-44-22-20-38-4)14-17-37(18-15-29(43-6)16-19-37)33(40)32(30)26-10-8-7-9-11-26/h12-16,18,24,26,38H,7-11,17,19-23,25H2,1-6H3
InChIKeyZCWPTWZDHHJJJB-UHFFFAOYSA-N
XLogP6.40
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.83
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate?
The IUPAC name of tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate (CID 91044819) is tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate.
What is the SMILES notation for tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate?
The canonical SMILES for tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate is CNCCOCCN(C)C(=O)C1=CCC2(C=CC(OC)=CC2)c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1.
What is the InChIKey of tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate?
The InChIKey is ZCWPTWZDHHJJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O5/c1-36(2,3)45-35(42)27-12-13-30-31(24-27)40-25-28(34(41)39(5)21-23-44-22-20-38-4)14-17-37(18-15-29(43-6)16-19-37)33(40)32(30)26-10-8-7-9-11-26/h12-16,18,24,26,38H,7-11,17,19-23,25H2,1-6H3.
What are the key properties of tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate?
tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate has a molecular weight of 617.83 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-cyclohexyl-2'-methoxy-7-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]spiro[6,9-dihydroazepino[1,2-a]indole-10,5'-cyclohexa-1,3-diene]-3-carboxylate is sourced from PubChem (CID 91044819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).