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

C30H26Cl2N6O2 — CID 155557245

IUPACbenzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C30H26Cl2N6O2/c31-21-10-12-23(13-11-21)38-27(24-8-4-5-9-25(24)32)36-26-28(33-19-34-29(26)38)37-16-14-22(15-17-37)35-30(39)40-18-20-6-2-1-3-7-20/h1-13,19,22H,14-18H2,(H,35,39)
InChIKeyNDPZJCKLDHENMC-UHFFFAOYSA-N
MW573.48 g/mol
LogP6.68
Rot. Bonds6

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

benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (PubChem CID 155557245) has the molecular formula C30H26Cl2N6O2 and a molecular weight of 573.48 g/mol. Its IUPAC name is benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
PubChem CID155557245
Molecular FormulaC30H26Cl2N6O2
Molecular Weight573.48 g/mol
Exact Mass572.15
IUPAC Namebenzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C30H26Cl2N6O2/c31-21-10-12-23(13-11-21)38-27(24-8-4-5-9-25(24)32)36-26-28(33-19-34-29(26)38)37-16-14-22(15-17-37)35-30(39)40-18-20-6-2-1-3-7-20/h1-13,19,22H,14-18H2,(H,35,39)
InChIKeyNDPZJCKLDHENMC-UHFFFAOYSA-N
XLogP6.68
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (CID 155557245) is benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The InChIKey is NDPZJCKLDHENMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6O2/c31-21-10-12-23(13-11-21)38-27(24-8-4-5-9-25(24)32)36-26-28(33-19-34-29(26)38)37-16-14-22(15-17-37)35-30(39)40-18-20-6-2-1-3-7-20/h1-13,19,22H,14-18H2,(H,35,39).
What are the key properties of benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate has a molecular weight of 573.48 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 155557245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).