N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide

C25H30N4O3 — CID 45166402

IUPACN-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC1CCC2(CCN(Cc3c(O)ccc4ccccc34)CC2)O1
InChIInChI=1S/C25H30N4O3/c1-28-22(9-13-27-28)24(31)26-16-19-8-10-25(32-19)11-14-29(15-12-25)17-21-20-5-3-2-4-18(20)6-7-23(21)30/h2-7,9,13,19,30H,8,10-12,14-17H2,1H3,(H,26,31)
InChIKeyXPWCONMUBPQYAH-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.22
Rot. Bonds5

About N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 45166402) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID45166402
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC1CCC2(CCN(Cc3c(O)ccc4ccccc34)CC2)O1
InChIInChI=1S/C25H30N4O3/c1-28-22(9-13-27-28)24(31)26-16-19-8-10-25(32-19)11-14-29(15-12-25)17-21-20-5-3-2-4-18(20)6-7-23(21)30/h2-7,9,13,19,30H,8,10-12,14-17H2,1H3,(H,26,31)
InChIKeyXPWCONMUBPQYAH-UHFFFAOYSA-N
XLogP3.22
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 45166402) is N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NCC1CCC2(CCN(Cc3c(O)ccc4ccccc34)CC2)O1.
What is the InChIKey of N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is XPWCONMUBPQYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-28-22(9-13-27-28)24(31)26-16-19-8-10-25(32-19)11-14-29(15-12-25)17-21-20-5-3-2-4-18(20)6-7-23(21)30/h2-7,9,13,19,30H,8,10-12,14-17H2,1H3,(H,26,31).
What are the key properties of N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 45166402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).