8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H28ClN5O2 — CID 121326663

IUPAC8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCN(c3cc(Cl)cc4c3CNN4)CC2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C21H28ClN5O2/c22-15-10-17-16(12-23-25-17)18(11-15)26-8-6-21(7-9-26)19(28)27(20(29)24-21)13-14-4-2-1-3-5-14/h10-11,14,23,25H,1-9,12-13H2,(H,24,29)
InChIKeyATQDJJXLQCULFI-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.24
Rot. Bonds3

About 8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 121326663) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID121326663
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCN(c3cc(Cl)cc4c3CNN4)CC2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C21H28ClN5O2/c22-15-10-17-16(12-23-25-17)18(11-15)26-8-6-21(7-9-26)19(28)27(20(29)24-21)13-14-4-2-1-3-5-14/h10-11,14,23,25H,1-9,12-13H2,(H,24,29)
InChIKeyATQDJJXLQCULFI-UHFFFAOYSA-N
XLogP3.24
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 121326663) is 8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCN(c3cc(Cl)cc4c3CNN4)CC2)C(=O)N1CC1CCCCC1.
What is the InChIKey of 8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is ATQDJJXLQCULFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c22-15-10-17-16(12-23-25-17)18(11-15)26-8-6-21(7-9-26)19(28)27(20(29)24-21)13-14-4-2-1-3-5-14/h10-11,14,23,25H,1-9,12-13H2,(H,24,29).
What are the key properties of 8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 417.94 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-chloro-2,3-dihydro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 121326663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).