tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate

C27H34BrN5O5 — CID 164840088

IUPACtert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(OC[C@H]3CN(C(=O)OC(C)(C)C)CCN3)cc(Br)cc21
InChIInChI=1S/C27H34BrN5O5/c1-15(2)22-23(16(3)7-8-30-22)33-19-11-17(28)12-20(21(19)24(34)31-25(33)35)37-14-18-13-32(10-9-29-18)26(36)38-27(4,5)6/h7-8,11-12,15,18,29H,9-10,13-14H2,1-6H3,(H,31,34,35)/t18-/m1/s1
InChIKeyOCEWDJRPTYSJPO-GOSISDBHSA-N
MW588.50 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate

tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate (PubChem CID 164840088) has the molecular formula C27H34BrN5O5 and a molecular weight of 588.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate
PubChem CID164840088
Molecular FormulaC27H34BrN5O5
Molecular Weight588.50 g/mol
Exact Mass587.17
IUPAC Nametert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(OC[C@H]3CN(C(=O)OC(C)(C)C)CCN3)cc(Br)cc21
InChIInChI=1S/C27H34BrN5O5/c1-15(2)22-23(16(3)7-8-30-22)33-19-11-17(28)12-20(21(19)24(34)31-25(33)35)37-14-18-13-32(10-9-29-18)26(36)38-27(4,5)6/h7-8,11-12,15,18,29H,9-10,13-14H2,1-6H3,(H,31,34,35)/t18-/m1/s1
InChIKeyOCEWDJRPTYSJPO-GOSISDBHSA-N
XLogP3.86
TPSA118.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate (CID 164840088) is tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(OC[C@H]3CN(C(=O)OC(C)(C)C)CCN3)cc(Br)cc21.
What is the InChIKey of tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate?
The InChIKey is OCEWDJRPTYSJPO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H34BrN5O5/c1-15(2)22-23(16(3)7-8-30-22)33-19-11-17(28)12-20(21(19)24(34)31-25(33)35)37-14-18-13-32(10-9-29-18)26(36)38-27(4,5)6/h7-8,11-12,15,18,29H,9-10,13-14H2,1-6H3,(H,31,34,35)/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate has a molecular weight of 588.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate is sourced from PubChem (CID 164840088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).