(1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate

C30H33Cl2N7O2 — CID 155528690

IUPAC(1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESCN1CCC(COC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C30H33Cl2N7O2/c1-37-14-10-20(11-15-37)18-41-30(40)35-22-12-16-38(17-13-22)28-26-29(34-19-33-28)39(23-8-6-21(31)7-9-23)27(36-26)24-4-2-3-5-25(24)32/h2-9,19-20,22H,10-18H2,1H3,(H,35,40)
InChIKeyXYDIKIIOCWYZQL-UHFFFAOYSA-N
MW594.55 g/mol
LogP5.83
Rot. Bonds6

About (1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate

(1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (PubChem CID 155528690) has the molecular formula C30H33Cl2N7O2 and a molecular weight of 594.55 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
PubChem CID155528690
Molecular FormulaC30H33Cl2N7O2
Molecular Weight594.55 g/mol
Exact Mass593.21
IUPAC Name(1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESCN1CCC(COC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C30H33Cl2N7O2/c1-37-14-10-20(11-15-37)18-41-30(40)35-22-12-16-38(17-13-22)28-26-29(34-19-33-28)39(23-8-6-21(31)7-9-23)27(36-26)24-4-2-3-5-25(24)32/h2-9,19-20,22H,10-18H2,1H3,(H,35,40)
InChIKeyXYDIKIIOCWYZQL-UHFFFAOYSA-N
XLogP5.83
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (CID 155528690) is (1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is CN1CCC(COC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The InChIKey is XYDIKIIOCWYZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N7O2/c1-37-14-10-20(11-15-37)18-41-30(40)35-22-12-16-38(17-13-22)28-26-29(34-19-33-28)39(23-8-6-21(31)7-9-23)27(36-26)24-4-2-3-5-25(24)32/h2-9,19-20,22H,10-18H2,1H3,(H,35,40).
What are the key properties of (1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
(1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate has a molecular weight of 594.55 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 155528690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).