(3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide

C26H36N2O — CID 171762331

IUPAC(3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
SMILESCC[C@]12CC3CC(C(=O)NC4CC5(CC(N)C5)C4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C26H36N2O/c1-2-23-8-18-9-25(15-23,19-6-4-3-5-7-19)17-26(10-18,16-23)22(29)28-21-13-24(14-21)11-20(27)12-24/h3-7,18,20-21H,2,8-17,27H2,1H3,(H,28,29)/t18?,20?,21?,23-,24?,25-,26?/m1/s1
InChIKeyUAERIHQRCZDIPK-PTTWMDLUSA-N
MW392.59 g/mol
LogP4.69
Rot. Bonds4

About (3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide

(3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide (PubChem CID 171762331) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is (3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
PubChem CID171762331
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name(3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
SMILESCC[C@]12CC3CC(C(=O)NC4CC5(CC(N)C5)C4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C26H36N2O/c1-2-23-8-18-9-25(15-23,19-6-4-3-5-7-19)17-26(10-18,16-23)22(29)28-21-13-24(14-21)11-20(27)12-24/h3-7,18,20-21H,2,8-17,27H2,1H3,(H,28,29)/t18?,20?,21?,23-,24?,25-,26?/m1/s1
InChIKeyUAERIHQRCZDIPK-PTTWMDLUSA-N
XLogP4.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide?
The IUPAC name of (3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide (CID 171762331) is (3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide.
What is the SMILES notation for (3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide?
The canonical SMILES for (3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide is CC[C@]12CC3CC(C(=O)NC4CC5(CC(N)C5)C4)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of (3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide?
The InChIKey is UAERIHQRCZDIPK-PTTWMDLUSA-N. The full InChI is InChI=1S/C26H36N2O/c1-2-23-8-18-9-25(15-23,19-6-4-3-5-7-19)17-26(10-18,16-23)22(29)28-21-13-24(14-21)11-20(27)12-24/h3-7,18,20-21H,2,8-17,27H2,1H3,(H,28,29)/t18?,20?,21?,23-,24?,25-,26?/m1/s1.
What are the key properties of (3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide?
(3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide has a molecular weight of 392.59 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide is sourced from PubChem (CID 171762331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).