ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate

C33H31Cl2N7O3 — CID 71450190

IUPACethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H31Cl2N7O3/c1-2-45-27(43)20-36-32(44)40-33(22-8-4-3-5-9-22)16-18-41(19-17-33)30-28-31(38-21-37-30)42(24-14-12-23(34)13-15-24)29(39-28)25-10-6-7-11-26(25)35/h3-15,21H,2,16-20H2,1H3,(H2,36,40,44)
InChIKeyMWVZHPLUCRZUSL-UHFFFAOYSA-N
MW644.56 g/mol
LogP6.15
Rot. Bonds8

About ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate

ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate (PubChem CID 71450190) has the molecular formula C33H31Cl2N7O3 and a molecular weight of 644.56 g/mol. Its IUPAC name is ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate
PubChem CID71450190
Molecular FormulaC33H31Cl2N7O3
Molecular Weight644.56 g/mol
Exact Mass643.19
IUPAC Nameethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H31Cl2N7O3/c1-2-45-27(43)20-36-32(44)40-33(22-8-4-3-5-9-22)16-18-41(19-17-33)30-28-31(38-21-37-30)42(24-14-12-23(34)13-15-24)29(39-28)25-10-6-7-11-26(25)35/h3-15,21H,2,16-20H2,1H3,(H2,36,40,44)
InChIKeyMWVZHPLUCRZUSL-UHFFFAOYSA-N
XLogP6.15
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.56
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate (CID 71450190) is ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate is CCOC(=O)CNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate?
The InChIKey is MWVZHPLUCRZUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N7O3/c1-2-45-27(43)20-36-32(44)40-33(22-8-4-3-5-9-22)16-18-41(19-17-33)30-28-31(38-21-37-30)42(24-14-12-23(34)13-15-24)29(39-28)25-10-6-7-11-26(25)35/h3-15,21H,2,16-20H2,1H3,(H2,36,40,44).
What are the key properties of ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate?
ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate has a molecular weight of 644.56 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamoylamino]acetate is sourced from PubChem (CID 71450190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).