tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate

C38H39ClN8O4 — CID 66753678

IUPACtert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
SMILESCn1c(=O)n(Cc2nc(-c3ccccc3)c3ccccc3n2)c(=O)c2c1nc(N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)n2Cc1ccccc1Cl
InChIInChI=1S/C38H39ClN8O4/c1-38(2,3)51-36(49)40-26-16-12-20-45(22-26)35-43-33-32(46(35)21-25-15-8-10-18-28(25)39)34(48)47(37(50)44(33)4)23-30-41-29-19-11-9-17-27(29)31(42-30)24-13-6-5-7-14-24/h5-11,13-15,17-19,26H,12,16,20-23H2,1-4H3,(H,40,49)/t26-/m1/s1
InChIKeyOLOPJDVNZBRWQR-AREMUKBSSA-N
MW707.24 g/mol
LogP5.75
Rot. Bonds7

About tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753678) has the molecular formula C38H39ClN8O4 and a molecular weight of 707.24 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
PubChem CID66753678
Molecular FormulaC38H39ClN8O4
Molecular Weight707.24 g/mol
Exact Mass706.28
IUPAC Nametert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
SMILESCn1c(=O)n(Cc2nc(-c3ccccc3)c3ccccc3n2)c(=O)c2c1nc(N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)n2Cc1ccccc1Cl
InChIInChI=1S/C38H39ClN8O4/c1-38(2,3)51-36(49)40-26-16-12-20-45(22-26)35-43-33-32(46(35)21-25-15-8-10-18-28(25)39)34(48)47(37(50)44(33)4)23-30-41-29-19-11-9-17-27(29)31(42-30)24-13-6-5-7-14-24/h5-11,13-15,17-19,26H,12,16,20-23H2,1-4H3,(H,40,49)/t26-/m1/s1
InChIKeyOLOPJDVNZBRWQR-AREMUKBSSA-N
XLogP5.75
TPSA129.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.24
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate (CID 66753678) is tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate is Cn1c(=O)n(Cc2nc(-c3ccccc3)c3ccccc3n2)c(=O)c2c1nc(N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)n2Cc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?
The InChIKey is OLOPJDVNZBRWQR-AREMUKBSSA-N. The full InChI is InChI=1S/C38H39ClN8O4/c1-38(2,3)51-36(49)40-26-16-12-20-45(22-26)35-43-33-32(46(35)21-25-15-8-10-18-28(25)39)34(48)47(37(50)44(33)4)23-30-41-29-19-11-9-17-27(29)31(42-30)24-13-6-5-7-14-24/h5-11,13-15,17-19,26H,12,16,20-23H2,1-4H3,(H,40,49)/t26-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 707.24 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).