(5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C22H24Cl2N4O3 — CID 135320781

IUPAC(5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESNC(=O)c1cncc(OC(=O)N2CCC3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)CC2)c1
InChIInChI=1S/C22H24Cl2N4O3/c23-18-2-1-15(9-19(18)24)13-27-6-3-22(14-27)4-7-28(8-5-22)21(30)31-17-10-16(20(25)29)11-26-12-17/h1-2,9-12H,3-8,13-14H2,(H2,25,29)
InChIKeyZNVSAFLAXFWGEA-UHFFFAOYSA-N
MW463.37 g/mol
LogP3.97
Rot. Bonds4

About (5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

(5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 135320781) has the molecular formula C22H24Cl2N4O3 and a molecular weight of 463.37 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID135320781
Molecular FormulaC22H24Cl2N4O3
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Name(5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESNC(=O)c1cncc(OC(=O)N2CCC3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)CC2)c1
InChIInChI=1S/C22H24Cl2N4O3/c23-18-2-1-15(9-19(18)24)13-27-6-3-22(14-27)4-7-28(8-5-22)21(30)31-17-10-16(20(25)29)11-26-12-17/h1-2,9-12H,3-8,13-14H2,(H2,25,29)
InChIKeyZNVSAFLAXFWGEA-UHFFFAOYSA-N
XLogP3.97
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 135320781) is (5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is NC(=O)c1cncc(OC(=O)N2CCC3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)CC2)c1.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is ZNVSAFLAXFWGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O3/c23-18-2-1-15(9-19(18)24)13-27-6-3-22(14-27)4-7-28(8-5-22)21(30)31-17-10-16(20(25)29)11-26-12-17/h1-2,9-12H,3-8,13-14H2,(H2,25,29).
What are the key properties of (5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
(5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 463.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-3-pyridinyl) 2-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135320781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).