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

C33H37ClN8O4 — CID 66753209

IUPACtert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCc1nc(Cn2c(=O)c3c(nc(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3Cc3ccccc3Cl)n(C)c2=O)nc2ccccc12
InChIInChI=1S/C33H37ClN8O4/c1-20-23-13-7-9-15-25(23)37-26(35-20)19-42-29(43)27-28(39(5)32(42)45)38-30(41(27)17-21-11-6-8-14-24(21)34)40-16-10-12-22(18-40)36-31(44)46-33(2,3)4/h6-9,11,13-15,22H,10,12,16-19H2,1-5H3,(H,36,44)/t22-/m1/s1
InChIKeyBWVFFBFUVSESNG-JOCHJYFZSA-N
MW645.16 g/mol
LogP4.39
Rot. Bonds6

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

tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753209) has the molecular formula C33H37ClN8O4 and a molecular weight of 645.16 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
PubChem CID66753209
Molecular FormulaC33H37ClN8O4
Molecular Weight645.16 g/mol
Exact Mass644.26
IUPAC Nametert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCc1nc(Cn2c(=O)c3c(nc(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3Cc3ccccc3Cl)n(C)c2=O)nc2ccccc12
InChIInChI=1S/C33H37ClN8O4/c1-20-23-13-7-9-15-25(23)37-26(35-20)19-42-29(43)27-28(39(5)32(42)45)38-30(41(27)17-21-11-6-8-14-24(21)34)40-16-10-12-22(18-40)36-31(44)46-33(2,3)4/h6-9,11,13-15,22H,10,12,16-19H2,1-5H3,(H,36,44)/t22-/m1/s1
InChIKeyBWVFFBFUVSESNG-JOCHJYFZSA-N
XLogP4.39
TPSA129.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.16
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753209) is tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is Cc1nc(Cn2c(=O)c3c(nc(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3Cc3ccccc3Cl)n(C)c2=O)nc2ccccc12.
What is the InChIKey of tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The InChIKey is BWVFFBFUVSESNG-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H37ClN8O4/c1-20-23-13-7-9-15-25(23)37-26(35-20)19-42-29(43)27-28(39(5)32(42)45)38-30(41(27)17-21-11-6-8-14-24(21)34)40-16-10-12-22(18-40)36-31(44)46-33(2,3)4/h6-9,11,13-15,22H,10,12,16-19H2,1-5H3,(H,36,44)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 645.16 g/mol, XLogP of 4.39, 6 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-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).