pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C27H30N6O3 — CID 24745935

IUPACpyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESNc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4cccnc4)C3)CC2)nc1
InChIInChI=1S/C27H30N6O3/c28-22-5-1-2-6-23(22)31-25(34)21-7-8-24(30-17-21)32-13-9-27(10-14-32)11-15-33(19-27)26(35)36-18-20-4-3-12-29-16-20/h1-8,12,16-17H,9-11,13-15,18-19,28H2,(H,31,34)
InChIKeyOPLWTSOEOYCFRF-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.94
Rot. Bonds5

About pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 24745935) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID24745935
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Namepyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESNc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4cccnc4)C3)CC2)nc1
InChIInChI=1S/C27H30N6O3/c28-22-5-1-2-6-23(22)31-25(34)21-7-8-24(30-17-21)32-13-9-27(10-14-32)11-15-33(19-27)26(35)36-18-20-4-3-12-29-16-20/h1-8,12,16-17H,9-11,13-15,18-19,28H2,(H,31,34)
InChIKeyOPLWTSOEOYCFRF-UHFFFAOYSA-N
XLogP3.94
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 24745935) is pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4cccnc4)C3)CC2)nc1.
What is the InChIKey of pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is OPLWTSOEOYCFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c28-22-5-1-2-6-23(22)31-25(34)21-7-8-24(30-17-21)32-13-9-27(10-14-32)11-15-33(19-27)26(35)36-18-20-4-3-12-29-16-20/h1-8,12,16-17H,9-11,13-15,18-19,28H2,(H,31,34).
What are the key properties of pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 486.58 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 24745935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).