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

C26H40N2O2 — CID 11795964

IUPAC(2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C1(CCC3)CCC(C)(C)CC1
InChIInChI=1S/C26H40N2O2/c1-17(2)23-24(30)27-20(16-29)14-19-13-18-7-6-8-26(11-9-25(3,4)10-12-26)21(18)15-22(19)28(23)5/h13,15,17,20,23,29H,6-12,14,16H2,1-5H3,(H,27,30)/t20-,23-/m0/s1
InChIKeyJZQRNYZBAVMSEE-REWPJTCUSA-N
MW412.62 g/mol
LogP4.35
Rot. Bonds2

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

(2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one (PubChem CID 11795964) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is (2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one.

Molecular Properties

Compound Name(2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one
PubChem CID11795964
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name(2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C1(CCC3)CCC(C)(C)CC1
InChIInChI=1S/C26H40N2O2/c1-17(2)23-24(30)27-20(16-29)14-19-13-18-7-6-8-26(11-9-25(3,4)10-12-26)21(18)15-22(19)28(23)5/h13,15,17,20,23,29H,6-12,14,16H2,1-5H3,(H,27,30)/t20-,23-/m0/s1
InChIKeyJZQRNYZBAVMSEE-REWPJTCUSA-N
XLogP4.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one?
The IUPAC name of (2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one (CID 11795964) is (2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one.
What is the SMILES notation for (2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one?
The canonical SMILES for (2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one is CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C1(CCC3)CCC(C)(C)CC1.
What is the InChIKey of (2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one?
The InChIKey is JZQRNYZBAVMSEE-REWPJTCUSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-17(2)23-24(30)27-20(16-29)14-19-13-18-7-6-8-26(11-9-25(3,4)10-12-26)21(18)15-22(19)28(23)5/h13,15,17,20,23,29H,6-12,14,16H2,1-5H3,(H,27,30)/t20-,23-/m0/s1.
What are the key properties of (2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one?
(2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one has a molecular weight of 412.62 g/mol, XLogP of 4.35, 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)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one is sourced from PubChem (CID 11795964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).