tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate

C23H34N6O4 — CID 22120350

IUPACtert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate
SMILESCOc1cc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C3CNCCN3)c2cc1OC
InChIInChI=1S/C23H34N6O4/c1-23(2,3)33-22(30)29-10-8-28(9-11-29)21-26-16-13-19(32-5)18(31-4)12-15(16)20(27-21)17-14-24-6-7-25-17/h12-13,17,24-25H,6-11,14H2,1-5H3
InChIKeyNMQVASQKPQXUTH-UHFFFAOYSA-N
MW458.56 g/mol
LogP1.94
Rot. Bonds4

About tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate (PubChem CID 22120350) has the molecular formula C23H34N6O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate
PubChem CID22120350
Molecular FormulaC23H34N6O4
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Nametert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate
SMILESCOc1cc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C3CNCCN3)c2cc1OC
InChIInChI=1S/C23H34N6O4/c1-23(2,3)33-22(30)29-10-8-28(9-11-29)21-26-16-13-19(32-5)18(31-4)12-15(16)20(27-21)17-14-24-6-7-25-17/h12-13,17,24-25H,6-11,14H2,1-5H3
InChIKeyNMQVASQKPQXUTH-UHFFFAOYSA-N
XLogP1.94
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 171767601
tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate
CID 137390224
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 130454633
N-(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)acetamide
CID 616327
4-(6,7-dimethoxy-2-morpholin-4-ylquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707461
1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
CID 137398803
6,7-dimethoxy-2-piperazin-2-ylquinazolin-4-amine;hydrochloride
CID 20523600
6,7-dimethoxy-2-piperazin-1-yl-4-pyrrolidin-1-ylquinazoline
CID 137380754
(2R)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-tert-butylpiperazine-2-carboxamide
CID 10643994
tert-butyl 4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxylate
CID 11992996

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate (CID 22120350) is tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate is COc1cc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C3CNCCN3)c2cc1OC.
What is the InChIKey of tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate?
The InChIKey is NMQVASQKPQXUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4/c1-23(2,3)33-22(30)29-10-8-28(9-11-29)21-26-16-13-19(32-5)18(31-4)12-15(16)20(27-21)17-14-24-6-7-25-17/h12-13,17,24-25H,6-11,14H2,1-5H3.
What are the key properties of tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22120350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).