[2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid

C22H23N3O4 — CID 22448551

IUPAC[2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid
SMILESNc1cc(C#Cc2ccccc2)c(N2CCC3(CC2)OCCO3)cc1NC(=O)O
InChIInChI=1S/C22H23N3O4/c23-18-14-17(7-6-16-4-2-1-3-5-16)20(15-19(18)24-21(26)27)25-10-8-22(9-11-25)28-12-13-29-22/h1-5,14-15,24H,8-13,23H2,(H,26,27)
InChIKeyABVIOIKRONFPMY-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.10
Rot. Bonds2

About [2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid

[2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid (PubChem CID 22448551) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid
PubChem CID22448551
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid
SMILESNc1cc(C#Cc2ccccc2)c(N2CCC3(CC2)OCCO3)cc1NC(=O)O
InChIInChI=1S/C22H23N3O4/c23-18-14-17(7-6-16-4-2-1-3-5-16)20(15-19(18)24-21(26)27)25-10-8-22(9-11-25)28-12-13-29-22/h1-5,14-15,24H,8-13,23H2,(H,26,27)
InChIKeyABVIOIKRONFPMY-UHFFFAOYSA-N
XLogP3.10
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid?
The IUPAC name of [2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid (CID 22448551) is [2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid.
What is the SMILES notation for [2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid?
The canonical SMILES for [2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid is Nc1cc(C#Cc2ccccc2)c(N2CCC3(CC2)OCCO3)cc1NC(=O)O.
What is the InChIKey of [2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid?
The InChIKey is ABVIOIKRONFPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-18-14-17(7-6-16-4-2-1-3-5-16)20(15-19(18)24-21(26)27)25-10-8-22(9-11-25)28-12-13-29-22/h1-5,14-15,24H,8-13,23H2,(H,26,27).
What are the key properties of [2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid?
[2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid has a molecular weight of 393.44 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-phenylethynyl)phenyl]carbamic acid is sourced from PubChem (CID 22448551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).