6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine

C43H74N6O5Si2 — CID 90258246

IUPAC6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine
SMILESCC(C)N1CCNCC1.COCc1cc(CN2CCN(C(C)C)CC2)ccc1-c1cc(OCOCC[Si](C)(C)C)c2ncn(COCC[Si](C)(C)C)c(=O)c2c1
InChIInChI=1S/C36H58N4O5Si2.C7H16N2/c1-28(2)39-14-12-38(13-15-39)23-29-10-11-32(31(20-29)24-42-3)30-21-33-35(34(22-30)45-27-44-17-19-47(7,8)9)37-25-40(36(33)41)26-43-16-18-46(4,5)6;1-7(2)9-5-3-8-4-6-9/h10-11,20-22,25,28H,12-19,23-24,26-27H2,1-9H3;7-8H,3-6H2,1-2H3
InChIKeyFRLVHUOGCYTNMW-UHFFFAOYSA-N
MW811.27 g/mol
LogP7.04
Rot. Bonds18

About 6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine

6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine (PubChem CID 90258246) has the molecular formula C43H74N6O5Si2 and a molecular weight of 811.27 g/mol. Its IUPAC name is 6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine.

Molecular Properties

Compound Name6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine
PubChem CID90258246
Molecular FormulaC43H74N6O5Si2
Molecular Weight811.27 g/mol
Exact Mass810.53
IUPAC Name6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine
SMILESCC(C)N1CCNCC1.COCc1cc(CN2CCN(C(C)C)CC2)ccc1-c1cc(OCOCC[Si](C)(C)C)c2ncn(COCC[Si](C)(C)C)c(=O)c2c1
InChIInChI=1S/C36H58N4O5Si2.C7H16N2/c1-28(2)39-14-12-38(13-15-39)23-29-10-11-32(31(20-29)24-42-3)30-21-33-35(34(22-30)45-27-44-17-19-47(7,8)9)37-25-40(36(33)41)26-43-16-18-46(4,5)6;1-7(2)9-5-3-8-4-6-9/h10-11,20-22,25,28H,12-19,23-24,26-27H2,1-9H3;7-8H,3-6H2,1-2H3
InChIKeyFRLVHUOGCYTNMW-UHFFFAOYSA-N
XLogP7.04
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.27
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine?
The IUPAC name of 6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine (CID 90258246) is 6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine.
What is the SMILES notation for 6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine?
The canonical SMILES for 6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine is CC(C)N1CCNCC1.COCc1cc(CN2CCN(C(C)C)CC2)ccc1-c1cc(OCOCC[Si](C)(C)C)c2ncn(COCC[Si](C)(C)C)c(=O)c2c1.
What is the InChIKey of 6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine?
The InChIKey is FRLVHUOGCYTNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N4O5Si2.C7H16N2/c1-28(2)39-14-12-38(13-15-39)23-29-10-11-32(31(20-29)24-42-3)30-21-33-35(34(22-30)45-27-44-17-19-47(7,8)9)37-25-40(36(33)41)26-43-16-18-46(4,5)6;1-7(2)9-5-3-8-4-6-9/h10-11,20-22,25,28H,12-19,23-24,26-27H2,1-9H3;7-8H,3-6H2,1-2H3.
What are the key properties of 6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine?
6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine has a molecular weight of 811.27 g/mol, XLogP of 7.04, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one;1-propan-2-ylpiperazine is sourced from PubChem (CID 90258246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).