3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C26H33N5O4 — CID 42771014

IUPAC3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCOCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccccc3)CC2)C1=O
InChIInChI=1S/C26H33N5O4/c1-35-18-8-15-27-23(32)19-30-20-31(22-11-6-3-7-12-22)26(24(30)33)13-16-29(17-14-26)25(34)28-21-9-4-2-5-10-21/h2-7,9-12H,8,13-20H2,1H3,(H,27,32)(H,28,34)
InChIKeyMGCMFAZVIQGCCM-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.51
Rot. Bonds8

About 3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 42771014) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID42771014
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCOCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccccc3)CC2)C1=O
InChIInChI=1S/C26H33N5O4/c1-35-18-8-15-27-23(32)19-30-20-31(22-11-6-3-7-12-22)26(24(30)33)13-16-29(17-14-26)25(34)28-21-9-4-2-5-10-21/h2-7,9-12H,8,13-20H2,1H3,(H,27,32)(H,28,34)
InChIKeyMGCMFAZVIQGCCM-UHFFFAOYSA-N
XLogP2.51
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 42771014) is 3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is COCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is MGCMFAZVIQGCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-35-18-8-15-27-23(32)19-30-20-31(22-11-6-3-7-12-22)26(24(30)33)13-16-29(17-14-26)25(34)28-21-9-4-2-5-10-21/h2-7,9-12H,8,13-20H2,1H3,(H,27,32)(H,28,34).
What are the key properties of 3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 42771014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).