(5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C27H27ClN4O4 — CID 135320741

IUPAC(5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESNC(=O)c1cncc(OC(=O)N2CCC3(CC2)CN(Cc2cccc(Oc4ccc(Cl)cc4)c2)C3)c1
InChIInChI=1S/C27H27ClN4O4/c28-21-4-6-22(7-5-21)35-23-3-1-2-19(12-23)16-31-17-27(18-31)8-10-32(11-9-27)26(34)36-24-13-20(25(29)33)14-30-15-24/h1-7,12-15H,8-11,16-18H2,(H2,29,33)
InChIKeyZJAYNEZLFFSHNU-UHFFFAOYSA-N
MW506.99 g/mol
LogP4.72
Rot. Bonds6

About (5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

(5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320741) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID135320741
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC Name(5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESNC(=O)c1cncc(OC(=O)N2CCC3(CC2)CN(Cc2cccc(Oc4ccc(Cl)cc4)c2)C3)c1
InChIInChI=1S/C27H27ClN4O4/c28-21-4-6-22(7-5-21)35-23-3-1-2-19(12-23)16-31-17-27(18-31)8-10-32(11-9-27)26(34)36-24-13-20(25(29)33)14-30-15-24/h1-7,12-15H,8-11,16-18H2,(H2,29,33)
InChIKeyZJAYNEZLFFSHNU-UHFFFAOYSA-N
XLogP4.72
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

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US11129827, Example 64
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US11129827, Example 53
CID 135320865
[4-(4-Chlorophenoxy)piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone
CID 67169680
(5-Carbamoyl-3-pyridinyl) 4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carboxylate
CID 117770780
(5-Carbamoyl-3-pyridinyl) 2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 135320743

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 135320741) is (5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is NC(=O)c1cncc(OC(=O)N2CCC3(CC2)CN(Cc2cccc(Oc4ccc(Cl)cc4)c2)C3)c1.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is ZJAYNEZLFFSHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c28-21-4-6-22(7-5-21)35-23-3-1-2-19(12-23)16-31-17-27(18-31)8-10-32(11-9-27)26(34)36-24-13-20(25(29)33)14-30-15-24/h1-7,12-15H,8-11,16-18H2,(H2,29,33).
What are the key properties of (5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
(5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 506.99 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-3-pyridinyl) 2-[[3-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).