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

C28H33ClN4O3 — CID 90994102

IUPAC3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)C=Cc1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1
InChIInChI=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)
InChIKeyQMVDURFAJOOWRR-UHFFFAOYSA-N
MW509.05 g/mol
LogP5.49
Rot. Bonds7

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 Name3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride
PubChem CID90994102
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Name3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)C=Cc1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1
InChIInChI=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)
InChIKeyQMVDURFAJOOWRR-UHFFFAOYSA-N
XLogP5.49
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).