N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid

C25H35N3O6 — CID 172912528

IUPACN-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid
SMILESCN(C)CC1CC2(CCN(C(=O)c3cccc(NC(=O)C4CCCC4)c3)CC2)C(=O)O1.O=CO
InChIInChI=1S/C24H33N3O4.CH2O2/c1-26(2)16-20-15-24(23(30)31-20)10-12-27(13-11-24)22(29)18-8-5-9-19(14-18)25-21(28)17-6-3-4-7-17;2-1-3/h5,8-9,14,17,20H,3-4,6-7,10-13,15-16H2,1-2H3,(H,25,28);1H,(H,2,3)
InChIKeyVQRGNOULPJCIQW-UHFFFAOYSA-N
MW473.57 g/mol
LogP2.62
Rot. Bonds5

About N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid

N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid (PubChem CID 172912528) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid.

Molecular Properties

Compound NameN-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid
PubChem CID172912528
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC NameN-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid
SMILESCN(C)CC1CC2(CCN(C(=O)c3cccc(NC(=O)C4CCCC4)c3)CC2)C(=O)O1.O=CO
InChIInChI=1S/C24H33N3O4.CH2O2/c1-26(2)16-20-15-24(23(30)31-20)10-12-27(13-11-24)22(29)18-8-5-9-19(14-18)25-21(28)17-6-3-4-7-17;2-1-3/h5,8-9,14,17,20H,3-4,6-7,10-13,15-16H2,1-2H3,(H,25,28);1H,(H,2,3)
InChIKeyVQRGNOULPJCIQW-UHFFFAOYSA-N
XLogP2.62
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-benzoyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172663672
N-[4-chloro-3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]acetamide
CID 172674247
6-[3-(cyclopropanecarbonylamino)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136539
3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172911692
methyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-4-carboxylate
CID 51153861
N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 55649623
N-[3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31611202
N-[3-[4-(3,4-dichlorobenzoyl)piperidine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 55955366
N-[3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 55650668
N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]cyclohexanecarboxamide;hydrochloride
CID 119541694
N-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 120804177
3-[(1-benzoylpiperidine-4-carbonyl)amino]benzoic acid
CID 119219598

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid?
The IUPAC name of N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid (CID 172912528) is N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid.
What is the SMILES notation for N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid?
The canonical SMILES for N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid is CN(C)CC1CC2(CCN(C(=O)c3cccc(NC(=O)C4CCCC4)c3)CC2)C(=O)O1.O=CO.
What is the InChIKey of N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid?
The InChIKey is VQRGNOULPJCIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4.CH2O2/c1-26(2)16-20-15-24(23(30)31-20)10-12-27(13-11-24)22(29)18-8-5-9-19(14-18)25-21(28)17-6-3-4-7-17;2-1-3/h5,8-9,14,17,20H,3-4,6-7,10-13,15-16H2,1-2H3,(H,25,28);1H,(H,2,3).
What are the key properties of N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid?
N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid has a molecular weight of 473.57 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid is sourced from PubChem (CID 172912528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).