benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate

C38H40FN3O3 — CID 126590359

IUPACbenzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)c(F)c2)c(N2CCC3(CCC3)CC2)c1CC(=O)OCc1ccccc1
InChIInChI=1S/C38H40FN3O3/c1-26-32(23-34(43)45-25-29-12-7-4-8-13-29)36(42-20-18-38(19-21-42)16-9-17-38)35(27(2)41-26)30-14-15-31(33(39)22-30)37(44)40-24-28-10-5-3-6-11-28/h3-8,10-15,22H,9,16-21,23-25H2,1-2H3,(H,40,44)
InChIKeyBDIAMEUIRFZSGU-UHFFFAOYSA-N
MW605.75 g/mol
LogP7.49
Rot. Bonds9

About benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate

benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate (PubChem CID 126590359) has the molecular formula C38H40FN3O3 and a molecular weight of 605.75 g/mol. Its IUPAC name is benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate
PubChem CID126590359
Molecular FormulaC38H40FN3O3
Molecular Weight605.75 g/mol
Exact Mass605.31
IUPAC Namebenzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)c(F)c2)c(N2CCC3(CCC3)CC2)c1CC(=O)OCc1ccccc1
InChIInChI=1S/C38H40FN3O3/c1-26-32(23-34(43)45-25-29-12-7-4-8-13-29)36(42-20-18-38(19-21-42)16-9-17-38)35(27(2)41-26)30-14-15-31(33(39)22-30)37(44)40-24-28-10-5-3-6-11-28/h3-8,10-15,22H,9,16-21,23-25H2,1-2H3,(H,40,44)
InChIKeyBDIAMEUIRFZSGU-UHFFFAOYSA-N
XLogP7.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate?
The IUPAC name of benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate (CID 126590359) is benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate.
What is the SMILES notation for benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate?
The canonical SMILES for benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate is Cc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)c(F)c2)c(N2CCC3(CCC3)CC2)c1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate?
The InChIKey is BDIAMEUIRFZSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN3O3/c1-26-32(23-34(43)45-25-29-12-7-4-8-13-29)36(42-20-18-38(19-21-42)16-9-17-38)35(27(2)41-26)30-14-15-31(33(39)22-30)37(44)40-24-28-10-5-3-6-11-28/h3-8,10-15,22H,9,16-21,23-25H2,1-2H3,(H,40,44).
What are the key properties of benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate?
benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate has a molecular weight of 605.75 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate is sourced from PubChem (CID 126590359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).