8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione

C21H33N5O3 — CID 171115098

IUPAC8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN(CCO)CCNc1ncccn1
InChIInChI=1S/C21H33N5O3/c27-15-14-25(13-10-24-20-22-8-5-9-23-20)11-3-4-12-26-18(28)16-21(17-19(26)29)6-1-2-7-21/h5,8-9,27H,1-4,6-7,10-17H2,(H,22,23,24)
InChIKeyISSOJNMNJQENQN-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.67
Rot. Bonds11

About 8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione

8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 171115098) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID171115098
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN(CCO)CCNc1ncccn1
InChIInChI=1S/C21H33N5O3/c27-15-14-25(13-10-24-20-22-8-5-9-23-20)11-3-4-12-26-18(28)16-21(17-19(26)29)6-1-2-7-21/h5,8-9,27H,1-4,6-7,10-17H2,(H,22,23,24)
InChIKeyISSOJNMNJQENQN-UHFFFAOYSA-N
XLogP1.67
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 171115098) is 8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCCN(CCO)CCNc1ncccn1.
What is the InChIKey of 8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is ISSOJNMNJQENQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c27-15-14-25(13-10-24-20-22-8-5-9-23-20)11-3-4-12-26-18(28)16-21(17-19(26)29)6-1-2-7-21/h5,8-9,27H,1-4,6-7,10-17H2,(H,22,23,24).
What are the key properties of 8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 403.53 g/mol, XLogP of 1.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-hydroxyethyl-[2-(pyrimidin-2-ylamino)ethyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 171115098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).