3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C26H32Cl2N4O — CID 25190602

IUPAC3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CCNCC2CC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIInChI=1S/C26H32Cl2N4O/c27-23-7-4-8-24(28)22(23)18-30-14-11-26(12-15-30)25(33)31(16-13-29-17-20-9-10-20)19-32(26)21-5-2-1-3-6-21/h1-8,20,29H,9-19H2
InChIKeyHFUHBOZRXJGZGY-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.63
Rot. Bonds8

About 3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190602) has the molecular formula C26H32Cl2N4O and a molecular weight of 487.48 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190602
Molecular FormulaC26H32Cl2N4O
Molecular Weight487.48 g/mol
Exact Mass486.20
IUPAC Name3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CCNCC2CC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIInChI=1S/C26H32Cl2N4O/c27-23-7-4-8-24(28)22(23)18-30-14-11-26(12-15-30)25(33)31(16-13-29-17-20-9-10-20)19-32(26)21-5-2-1-3-6-21/h1-8,20,29H,9-19H2
InChIKeyHFUHBOZRXJGZGY-UHFFFAOYSA-N
XLogP4.63
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.63
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 3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190602) is 3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1N(CCNCC2CC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2.
What is the InChIKey of 3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is HFUHBOZRXJGZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4O/c27-23-7-4-8-24(28)22(23)18-30-14-11-26(12-15-30)25(33)31(16-13-29-17-20-9-10-20)19-32(26)21-5-2-1-3-6-21/h1-8,20,29H,9-19H2.
What are the key properties of 3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 487.48 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).