methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate

C29H36N2O2 — CID 175822007

IUPACmethyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC3(CC2)CC(N2CCCC2c2ccccc2C2CC2)C3)cc1
InChIInChI=1S/C29H36N2O2/c1-33-28(32)22-10-12-23(13-11-22)30-17-14-29(15-18-30)19-24(20-29)31-16-4-7-27(31)26-6-3-2-5-25(26)21-8-9-21/h2-3,5-6,10-13,21,24,27H,4,7-9,14-20H2,1H3
InChIKeyKUXMGSPPWVVQEX-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.94
Rot. Bonds5

About methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate

methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate (PubChem CID 175822007) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate
PubChem CID175822007
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Namemethyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC3(CC2)CC(N2CCCC2c2ccccc2C2CC2)C3)cc1
InChIInChI=1S/C29H36N2O2/c1-33-28(32)22-10-12-23(13-11-22)30-17-14-29(15-18-30)19-24(20-29)31-16-4-7-27(31)26-6-3-2-5-25(26)21-8-9-21/h2-3,5-6,10-13,21,24,27H,4,7-9,14-20H2,1H3
InChIKeyKUXMGSPPWVVQEX-UHFFFAOYSA-N
XLogP5.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate?
The IUPAC name of methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate (CID 175822007) is methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate is COC(=O)c1ccc(N2CCC3(CC2)CC(N2CCCC2c2ccccc2C2CC2)C3)cc1.
What is the InChIKey of methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate?
The InChIKey is KUXMGSPPWVVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-33-28(32)22-10-12-23(13-11-22)30-17-14-29(15-18-30)19-24(20-29)31-16-4-7-27(31)26-6-3-2-5-25(26)21-8-9-21/h2-3,5-6,10-13,21,24,27H,4,7-9,14-20H2,1H3.
What are the key properties of methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate?
methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate has a molecular weight of 444.62 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate is sourced from PubChem (CID 175822007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).