(5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol

C25H40N2O2 — CID 71129472

IUPAC(5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
SMILESCCN(C)CCCN1CC[C@]2(C=CC(O)CC2(C)C)c2c(ccc(OC)c2C)C1
InChIInChI=1S/C25H40N2O2/c1-7-26(5)14-8-15-27-16-13-25(12-11-21(28)17-24(25,3)4)23-19(2)22(29-6)10-9-20(23)18-27/h9-12,21,28H,7-8,13-18H2,1-6H3/t21?,25-/m1/s1
InChIKeyFKBPUAOZJCAQGF-UIDYPRJRSA-N
MW400.61 g/mol
LogP4.14
Rot. Bonds6

About (5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol

(5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol (PubChem CID 71129472) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol.

Molecular Properties

Compound Name(5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
PubChem CID71129472
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name(5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
SMILESCCN(C)CCCN1CC[C@]2(C=CC(O)CC2(C)C)c2c(ccc(OC)c2C)C1
InChIInChI=1S/C25H40N2O2/c1-7-26(5)14-8-15-27-16-13-25(12-11-21(28)17-24(25,3)4)23-19(2)22(29-6)10-9-20(23)18-27/h9-12,21,28H,7-8,13-18H2,1-6H3/t21?,25-/m1/s1
InChIKeyFKBPUAOZJCAQGF-UIDYPRJRSA-N
XLogP4.14
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The IUPAC name of (5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol (CID 71129472) is (5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol.
What is the SMILES notation for (5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The canonical SMILES for (5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol is CCN(C)CCCN1CC[C@]2(C=CC(O)CC2(C)C)c2c(ccc(OC)c2C)C1.
What is the InChIKey of (5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The InChIKey is FKBPUAOZJCAQGF-UIDYPRJRSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-7-26(5)14-8-15-27-16-13-25(12-11-21(28)17-24(25,3)4)23-19(2)22(29-6)10-9-20(23)18-27/h9-12,21,28H,7-8,13-18H2,1-6H3/t21?,25-/m1/s1.
What are the key properties of (5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
(5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol has a molecular weight of 400.61 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[3-[ethyl(methyl)amino]propyl]-7-methoxy-5',5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol is sourced from PubChem (CID 71129472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).