8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H32ClN3O3 — CID 122185392

IUPAC8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CCN1C(=O)N(C(C)C)C(=O)C12CCN(Cc1cc(Cl)ccc1O)CC2
InChIInChI=1S/C22H32ClN3O3/c1-15(2)7-10-25-21(29)26(16(3)4)20(28)22(25)8-11-24(12-9-22)14-17-13-18(23)5-6-19(17)27/h5-6,13,15-16,27H,7-12,14H2,1-4H3
InChIKeySSHKVWSHJIBAJK-UHFFFAOYSA-N
MW421.97 g/mol
LogP4.10
Rot. Bonds6

About 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185392) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185392
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CCN1C(=O)N(C(C)C)C(=O)C12CCN(Cc1cc(Cl)ccc1O)CC2
InChIInChI=1S/C22H32ClN3O3/c1-15(2)7-10-25-21(29)26(16(3)4)20(28)22(25)8-11-24(12-9-22)14-17-13-18(23)5-6-19(17)27/h5-6,13,15-16,27H,7-12,14H2,1-4H3
InChIKeySSHKVWSHJIBAJK-UHFFFAOYSA-N
XLogP4.10
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185392) is 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)CCN1C(=O)N(C(C)C)C(=O)C12CCN(Cc1cc(Cl)ccc1O)CC2.
What is the InChIKey of 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is SSHKVWSHJIBAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O3/c1-15(2)7-10-25-21(29)26(16(3)4)20(28)22(25)8-11-24(12-9-22)14-17-13-18(23)5-6-19(17)27/h5-6,13,15-16,27H,7-12,14H2,1-4H3.
What are the key properties of 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 421.97 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).