(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one

C24H24ClN5O4 — CID 87236465

About (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one (PubChem CID 87236465) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
• PubChem CID: 87236465
• Molecular Formula: C24H24ClN5O4
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.15
• IUPAC Name: (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
• SMILES: COC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)/C=C/c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C24H24ClN5O4/c1-34-13-20-24(33)29(12-16-2-5-17-19(11-16)27-14-28-23(17)26)8-9-30(20)22(32)7-4-15-3-6-21(31)18(25)10-15/h2-7,10-11,14,20,31H,8-9,12-13H2,1H3,(H2,26,27,28)/b7-4+/t20-/m0/s1
• InChIKey: HKCOIBKECZCPAF-PDGUBNMISA-N
• XLogP: 2.47
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one?

The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one (CID 87236465) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one.

What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one?

The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one is COC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)/C=C/c1ccc(O)c(Cl)c1.

What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one?

The InChIKey is HKCOIBKECZCPAF-PDGUBNMISA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-34-13-20-24(33)29(12-16-2-5-17-19(11-16)27-14-28-23(17)26)8-9-30(20)22(32)7-4-15-3-6-21(31)18(25)10-15/h2-7,10-11,14,20,31H,8-9,12-13H2,1H3,(H2,26,27,28)/b7-4+/t20-/m0/s1.

What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one?

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one has a molecular weight of 481.94 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one is sourced from PubChem (CID 87236465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).