N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

C32H29N3O3 — CID 3679272

IUPACN-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCC2(CC1)CCN(C(=O)c1ccc(C#Cc3ccccc3)o1)C2
InChIInChI=1S/C32H29N3O3/c36-30(29-16-15-26(38-29)14-13-24-7-2-1-3-8-24)35-22-19-32(23-35)17-20-34(21-18-32)31(37)33-28-12-6-10-25-9-4-5-11-27(25)28/h1-12,15-16H,17-23H2,(H,33,37)
InChIKeyYFJUOAKHSOWWOY-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.99
Rot. Bonds2

About N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3679272) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3679272
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC NameN-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCC2(CC1)CCN(C(=O)c1ccc(C#Cc3ccccc3)o1)C2
InChIInChI=1S/C32H29N3O3/c36-30(29-16-15-26(38-29)14-13-24-7-2-1-3-8-24)35-22-19-32(23-35)17-20-34(21-18-32)31(37)33-28-12-6-10-25-9-4-5-11-27(25)28/h1-12,15-16H,17-23H2,(H,33,37)
InChIKeyYFJUOAKHSOWWOY-UHFFFAOYSA-N
XLogP5.99
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 3679272) is N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is O=C(Nc1cccc2ccccc12)N1CCC2(CC1)CCN(C(=O)c1ccc(C#Cc3ccccc3)o1)C2.
What is the InChIKey of N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is YFJUOAKHSOWWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3/c36-30(29-16-15-26(38-29)14-13-24-7-2-1-3-8-24)35-22-19-32(23-35)17-20-34(21-18-32)31(37)33-28-12-6-10-25-9-4-5-11-27(25)28/h1-12,15-16H,17-23H2,(H,33,37).
What are the key properties of N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3679272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).