3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride

C28H33ClN4O3 — CID 90994102

About 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride

3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride (PubChem CID 90994102) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride
• PubChem CID: 90994102
• Molecular Formula: C28H33ClN4O3
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.22
• IUPAC Name: 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride
• SMILES: O=C(Cl)C=Cc1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1
• InChI: InChI=1S/C28H33ClN4O3/c29-23(34)16-13-19-11-14-22(15-12-19)25-30-24-26(31-25)32(17-20-7-3-1-4-8-20)28(36)33(27(24)35)18-21-9-5-2-6-10-21/h11-16,20-21H,1-10,17-18H2,(H,30,31)
• InChIKey: QMVDURFAJOOWRR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 89.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride?

The IUPAC name of 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride (CID 90994102) is 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride.

What is the SMILES notation for 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride?

The canonical SMILES for 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride is O=C(Cl)C=Cc1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1.

What is the InChIKey of 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride?

The InChIKey is QMVDURFAJOOWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c29-23(34)16-13-19-11-14-22(15-12-19)25-30-24-26(31-25)32(17-20-7-3-1-4-8-20)28(36)33(27(24)35)18-21-9-5-2-6-10-21/h11-16,20-21H,1-10,17-18H2,(H,30,31).

What are the key properties of 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride?

3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride has a molecular weight of 509.05 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 90994102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).