5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide

C17H19IN4O3 — CID 166358741

IUPAC5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide
SMILESO=C(NCC1CC2(CCNCC2)C(=O)O1)c1n[nH]c2ccc(I)cc12
InChIInChI=1S/C17H19IN4O3/c18-10-1-2-13-12(7-10)14(22-21-13)15(23)20-9-11-8-17(16(24)25-11)3-5-19-6-4-17/h1-2,7,11,19H,3-6,8-9H2,(H,20,23)(H,21,22)
InChIKeyNPCYEMPTIUKBPY-UHFFFAOYSA-N
MW454.27 g/mol
LogP1.58
Rot. Bonds3

About 5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide

5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide (PubChem CID 166358741) has the molecular formula C17H19IN4O3 and a molecular weight of 454.27 g/mol. Its IUPAC name is 5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide
PubChem CID166358741
Molecular FormulaC17H19IN4O3
Molecular Weight454.27 g/mol
Exact Mass454.05
IUPAC Name5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide
SMILESO=C(NCC1CC2(CCNCC2)C(=O)O1)c1n[nH]c2ccc(I)cc12
InChIInChI=1S/C17H19IN4O3/c18-10-1-2-13-12(7-10)14(22-21-13)15(23)20-9-11-8-17(16(24)25-11)3-5-19-6-4-17/h1-2,7,11,19H,3-6,8-9H2,(H,20,23)(H,21,22)
InChIKeyNPCYEMPTIUKBPY-UHFFFAOYSA-N
XLogP1.58
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-iodo-1H-indazole-3-carboxamide
CID 120945759
2-oxo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-pyrazine-3-carboxamide
CID 166358858
6-(methylamino)-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]pyridine-3-carboxamide
CID 167808743
5-bromo-3-methyl-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]pyridine-2-carboxamide
CID 166261774
5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide
CID 166358868
6-bromo-4-oxo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-quinoline-3-carboxamide
CID 166358857
6-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-pyrazolo[5,4-b]pyridine-4-carboxamide
CID 166429571
6-bromo-4-methyl-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]pyridine-2-carboxamide
CID 166415854
6-bromo-4-methyl-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]pyridine-3-carboxamide
CID 166409383
6-(methylamino)-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 167808742
4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide
CID 166358651
7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166261782

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide (CID 166358741) is 5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide is O=C(NCC1CC2(CCNCC2)C(=O)O1)c1n[nH]c2ccc(I)cc12.
What is the InChIKey of 5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide?
The InChIKey is NPCYEMPTIUKBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN4O3/c18-10-1-2-13-12(7-10)14(22-21-13)15(23)20-9-11-8-17(16(24)25-11)3-5-19-6-4-17/h1-2,7,11,19H,3-6,8-9H2,(H,20,23)(H,21,22).
What are the key properties of 5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide?
5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide has a molecular weight of 454.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 166358741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).