(1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile

C22H33N3O2 — CID 175969865

IUPAC(1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile
SMILESCCCCOC12CC3CC(CC(NCC(=O)N4C[C@H]5C[C@H]5[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C22H33N3O2/c1-2-3-4-27-22-9-15-5-16(10-22)8-21(7-15,14-22)24-12-20(26)25-13-17-6-18(17)19(25)11-23/h15-19,24H,2-10,12-14H2,1H3/t15?,16?,17-,18-,19-,21?,22?/m1/s1
InChIKeyVVXKECOOONTRBC-MDADBXLFSA-N
MW371.53 g/mol
LogP2.85
Rot. Bonds7

About (1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile

(1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile (PubChem CID 175969865) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile.

Molecular Properties

Compound Name(1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile
PubChem CID175969865
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile
SMILESCCCCOC12CC3CC(CC(NCC(=O)N4C[C@H]5C[C@H]5[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C22H33N3O2/c1-2-3-4-27-22-9-15-5-16(10-22)8-21(7-15,14-22)24-12-20(26)25-13-17-6-18(17)19(25)11-23/h15-19,24H,2-10,12-14H2,1H3/t15?,16?,17-,18-,19-,21?,22?/m1/s1
InChIKeyVVXKECOOONTRBC-MDADBXLFSA-N
XLogP2.85
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The IUPAC name of (1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile (CID 175969865) is (1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile.
What is the SMILES notation for (1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The canonical SMILES for (1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile is CCCCOC12CC3CC(CC(NCC(=O)N4C[C@H]5C[C@H]5[C@H]4C#N)(C3)C1)C2.
What is the InChIKey of (1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The InChIKey is VVXKECOOONTRBC-MDADBXLFSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-2-3-4-27-22-9-15-5-16(10-22)8-21(7-15,14-22)24-12-20(26)25-13-17-6-18(17)19(25)11-23/h15-19,24H,2-10,12-14H2,1H3/t15?,16?,17-,18-,19-,21?,22?/m1/s1.
What are the key properties of (1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
(1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile has a molecular weight of 371.53 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile is sourced from PubChem (CID 175969865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).