2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

C29H40ClN3O — CID 166491999

IUPAC2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCOc1c(Cl)cccc1CN1CCN(C2CC3(CCNCC3)C2)C(c2ccccc2C(C)C)C1
InChIInChI=1S/C29H40ClN3O/c1-21(2)24-8-4-5-9-25(24)27-20-32(19-22-7-6-10-26(30)28(22)34-3)15-16-33(27)23-17-29(18-23)11-13-31-14-12-29/h4-10,21,23,27,31H,11-20H2,1-3H3
InChIKeyIUQXEFYNXLGHAZ-UHFFFAOYSA-N
MW482.11 g/mol
LogP5.86
Rot. Bonds6

About 2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 166491999) has the molecular formula C29H40ClN3O and a molecular weight of 482.11 g/mol. Its IUPAC name is 2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
PubChem CID166491999
Molecular FormulaC29H40ClN3O
Molecular Weight482.11 g/mol
Exact Mass481.29
IUPAC Name2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCOc1c(Cl)cccc1CN1CCN(C2CC3(CCNCC3)C2)C(c2ccccc2C(C)C)C1
InChIInChI=1S/C29H40ClN3O/c1-21(2)24-8-4-5-9-25(24)27-20-32(19-22-7-6-10-26(30)28(22)34-3)15-16-33(27)23-17-29(18-23)11-13-31-14-12-29/h4-10,21,23,27,31H,11-20H2,1-3H3
InChIKeyIUQXEFYNXLGHAZ-UHFFFAOYSA-N
XLogP5.86
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.11
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (CID 166491999) is 2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is COc1c(Cl)cccc1CN1CCN(C2CC3(CCNCC3)C2)C(c2ccccc2C(C)C)C1.
What is the InChIKey of 2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The InChIKey is IUQXEFYNXLGHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O/c1-21(2)24-8-4-5-9-25(24)27-20-32(19-22-7-6-10-26(30)28(22)34-3)15-16-33(27)23-17-29(18-23)11-13-31-14-12-29/h4-10,21,23,27,31H,11-20H2,1-3H3.
What are the key properties of 2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 482.11 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 166491999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).