N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

C33H30N4O2 — CID 3644025

IUPACN-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCC2(CC1)CCN(C(=O)c1cncc(C#Cc3ccccc3)c1)C2
InChIInChI=1S/C33H30N4O2/c38-31(28-21-26(22-34-23-28)14-13-25-7-2-1-3-8-25)37-20-17-33(24-37)15-18-36(19-16-33)32(39)35-30-12-6-10-27-9-4-5-11-29(27)30/h1-12,21-23H,15-20,24H2,(H,35,39)
InChIKeyBFXPIWHIEOSCMF-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.79
Rot. Bonds2

About N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3644025) has the molecular formula C33H30N4O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3644025
Molecular FormulaC33H30N4O2
Molecular Weight514.63 g/mol
Exact Mass514.24
IUPAC NameN-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCC2(CC1)CCN(C(=O)c1cncc(C#Cc3ccccc3)c1)C2
InChIInChI=1S/C33H30N4O2/c38-31(28-21-26(22-34-23-28)14-13-25-7-2-1-3-8-25)37-20-17-33(24-37)15-18-36(19-16-33)32(39)35-30-12-6-10-27-9-4-5-11-29(27)30/h1-12,21-23H,15-20,24H2,(H,35,39)
InChIKeyBFXPIWHIEOSCMF-UHFFFAOYSA-N
XLogP5.79
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 3644025) is N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is O=C(Nc1cccc2ccccc12)N1CCC2(CC1)CCN(C(=O)c1cncc(C#Cc3ccccc3)c1)C2.
What is the InChIKey of N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is BFXPIWHIEOSCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2/c38-31(28-21-26(22-34-23-28)14-13-25-7-2-1-3-8-25)37-20-17-33(24-37)15-18-36(19-16-33)32(39)35-30-12-6-10-27-9-4-5-11-29(27)30/h1-12,21-23H,15-20,24H2,(H,35,39).
What are the key properties of N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 5.79, 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)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3644025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).