tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate

C29H39N5O5 — CID 130454370

IUPACtert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCC(C)(C)O)nc2cc1OCc1ccccc1
InChIInChI=1S/C29H39N5O5/c1-28(2,3)39-27(35)34-14-12-33(13-15-34)25-21-16-23(37-6)24(38-18-20-10-8-7-9-11-20)17-22(21)31-26(32-25)30-19-29(4,5)36/h7-11,16-17,36H,12-15,18-19H2,1-6H3,(H,30,31,32)
InChIKeyYNYFGLNXGNKCPG-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.46
Rot. Bonds8

About tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 130454370) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID130454370
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC Nametert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCC(C)(C)O)nc2cc1OCc1ccccc1
InChIInChI=1S/C29H39N5O5/c1-28(2,3)39-27(35)34-14-12-33(13-15-34)25-21-16-23(37-6)24(38-18-20-10-8-7-9-11-20)17-22(21)31-26(32-25)30-19-29(4,5)36/h7-11,16-17,36H,12-15,18-19H2,1-6H3,(H,30,31,32)
InChIKeyYNYFGLNXGNKCPG-UHFFFAOYSA-N
XLogP4.46
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 130454633
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 171675504
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 11996227
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 53252484
2-benzyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
CID 53245615
2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid
CID 166071289
tert-butyl 4-(8-phenylmethoxyquinolin-5-yl)sulfonylpiperidine-1-carboxylate
CID 122441955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate (CID 130454370) is tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate is COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCC(C)(C)O)nc2cc1OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is YNYFGLNXGNKCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-28(2,3)39-27(35)34-14-12-33(13-15-34)25-21-16-23(37-6)24(38-18-20-10-8-7-9-11-20)17-22(21)31-26(32-25)30-19-29(4,5)36/h7-11,16-17,36H,12-15,18-19H2,1-6H3,(H,30,31,32).
What are the key properties of tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 130454370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).