(2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one

C24H36N2O2 — CID 10620066

IUPAC(2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C1(CCCCC1)CCC3
InChIInChI=1S/C24H36N2O2/c1-16(2)22-23(28)25-19(15-27)13-18-12-17-8-7-11-24(9-5-4-6-10-24)20(17)14-21(18)26(22)3/h12,14,16,19,22,27H,4-11,13,15H2,1-3H3,(H,25,28)/t19-,22-/m0/s1
InChIKeyAUKKJONMOORTGO-UGKGYDQZSA-N
MW384.56 g/mol
LogP3.72
Rot. Bonds2

About (2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one

(2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one (PubChem CID 10620066) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is (2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one.

Molecular Properties

Compound Name(2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one
PubChem CID10620066
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name(2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C1(CCCCC1)CCC3
InChIInChI=1S/C24H36N2O2/c1-16(2)22-23(28)25-19(15-27)13-18-12-17-8-7-11-24(9-5-4-6-10-24)20(17)14-21(18)26(22)3/h12,14,16,19,22,27H,4-11,13,15H2,1-3H3,(H,25,28)/t19-,22-/m0/s1
InChIKeyAUKKJONMOORTGO-UGKGYDQZSA-N
XLogP3.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one?
The IUPAC name of (2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one (CID 10620066) is (2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one.
What is the SMILES notation for (2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one?
The canonical SMILES for (2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one is CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C1(CCCCC1)CCC3.
What is the InChIKey of (2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one?
The InChIKey is AUKKJONMOORTGO-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-16(2)22-23(28)25-19(15-27)13-18-12-17-8-7-11-24(9-5-4-6-10-24)20(17)14-21(18)26(22)3/h12,14,16,19,22,27H,4-11,13,15H2,1-3H3,(H,25,28)/t19-,22-/m0/s1.
What are the key properties of (2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one?
(2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one has a molecular weight of 384.56 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one is sourced from PubChem (CID 10620066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).