8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

C32H34F12N4O11 — CID 137187145

IUPAC8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cc(CN2CCN(C(C)C)CC2)ccc1-c1cc(O)c2nc[nH]c(=O)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N4O3.4C2HF3O2/c1-16(2)28-8-6-27(7-9-28)13-17-4-5-20(19(10-17)14-31-3)18-11-21-23(22(29)12-18)25-15-26-24(21)30;4*3-2(4,5)1(6)7/h4-5,10-12,15-16,29H,6-9,13-14H2,1-3H3,(H,25,26,30);4*(H,6,7)
InChIKeyFHNVMRYMGFDXLY-UHFFFAOYSA-N
MW878.62 g/mol
LogP5.50
Rot. Bonds6

About 8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 137187145) has the molecular formula C32H34F12N4O11 and a molecular weight of 878.62 g/mol. Its IUPAC name is 8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID137187145
Molecular FormulaC32H34F12N4O11
Molecular Weight878.62 g/mol
Exact Mass878.20
IUPAC Name8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cc(CN2CCN(C(C)C)CC2)ccc1-c1cc(O)c2nc[nH]c(=O)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N4O3.4C2HF3O2/c1-16(2)28-8-6-27(7-9-28)13-17-4-5-20(19(10-17)14-31-3)18-11-21-23(22(29)12-18)25-15-26-24(21)30;4*3-2(4,5)1(6)7/h4-5,10-12,15-16,29H,6-9,13-14H2,1-3H3,(H,25,26,30);4*(H,6,7)
InChIKeyFHNVMRYMGFDXLY-UHFFFAOYSA-N
XLogP5.50
TPSA230.89 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.62
LogP ≤ 55.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 137187145) is 8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is COCc1cc(CN2CCN(C(C)C)CC2)ccc1-c1cc(O)c2nc[nH]c(=O)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is FHNVMRYMGFDXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3.4C2HF3O2/c1-16(2)28-8-6-27(7-9-28)13-17-4-5-20(19(10-17)14-31-3)18-11-21-23(22(29)12-18)25-15-26-24(21)30;4*3-2(4,5)1(6)7/h4-5,10-12,15-16,29H,6-9,13-14H2,1-3H3,(H,25,26,30);4*(H,6,7).
What are the key properties of 8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?
8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 878.62 g/mol, XLogP of 5.50, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-[2-(methoxymethyl)-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 137187145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).