2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

C26H34N4O5 — CID 155556713

IUPAC2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OC[C@@H](O)CN4CCN(C)CC4)c(C)c3)nc2c1
InChIInChI=1S/C26H34N4O5/c1-16-10-18(25-27-21-12-20(33-4)13-22(34-5)23(21)26(32)28-25)11-17(2)24(16)35-15-19(31)14-30-8-6-29(3)7-9-30/h10-13,19,31H,6-9,14-15H2,1-5H3,(H,27,28,32)/t19-/m0/s1
InChIKeyQLFZFUYEGLCTFA-IBGZPJMESA-N
MW482.58 g/mol
LogP2.21
Rot. Bonds8

About 2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 155556713) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
PubChem CID155556713
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OC[C@@H](O)CN4CCN(C)CC4)c(C)c3)nc2c1
InChIInChI=1S/C26H34N4O5/c1-16-10-18(25-27-21-12-20(33-4)13-22(34-5)23(21)26(32)28-25)11-17(2)24(16)35-15-19(31)14-30-8-6-29(3)7-9-30/h10-13,19,31H,6-9,14-15H2,1-5H3,(H,27,28,32)/t19-/m0/s1
InChIKeyQLFZFUYEGLCTFA-IBGZPJMESA-N
XLogP2.21
TPSA100.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (CID 155556713) is 2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OC[C@@H](O)CN4CCN(C)CC4)c(C)c3)nc2c1.
What is the InChIKey of 2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is QLFZFUYEGLCTFA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34N4O5/c1-16-10-18(25-27-21-12-20(33-4)13-22(34-5)23(21)26(32)28-25)11-17(2)24(16)35-15-19(31)14-30-8-6-29(3)7-9-30/h10-13,19,31H,6-9,14-15H2,1-5H3,(H,27,28,32)/t19-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 482.58 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 155556713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).